bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C152H177N15O15S5 — CID 157266824

IUPACbis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)C(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)C(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)CC(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)CC(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCCC3)sc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/2C31H37N3O3S.C30H33N3O3S.2C30H35N3O3S/c2*1-17(2)16-34(8)30-33-22-15-18(3)24(28(19(4)35)37-31(5,6)7)26(29(22)38-30)21-9-10-23-25-20(12-14-36-23)11-13-32-27(21)25;1-17-16-21-28(37-29(32-21)33-13-6-7-14-33)25(23(17)27(18(2)34)36-30(3,4)5)20-8-9-22-24-19(11-15-35-22)10-12-31-26(20)24;2*1-16(2)33(8)29-32-21-15-17(3)23(27(18(4)34)36-30(5,6)7)25(28(21)37-29)20-9-10-22-24-19(12-14-35-22)11-13-31-26(20)24/h2*9-11,13,15,17,28H,12,14,16H2,1-8H3;8-10,12,16,27H,6-7,11,13-15H2,1-5H3;2*9-11,13,15-16,27H,12,14H2,1-8H3/t2*28-;3*27-/m11111/s1
InChIKeyAYBZQNBTHYKMIN-URGMTXNDSA-N
MW2614.51 g/mol
LogP35.47
Rot. Bonds31

About bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 157266824) has the molecular formula C152H177N15O15S5 and a molecular weight of 2614.51 g/mol. Its IUPAC name is bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Namebis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID157266824
Molecular FormulaC152H177N15O15S5
Molecular Weight2614.51 g/mol
Exact Mass2612.22
IUPAC Namebis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)C(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)C(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)CC(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)CC(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCCC3)sc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/2C31H37N3O3S.C30H33N3O3S.2C30H35N3O3S/c2*1-17(2)16-34(8)30-33-22-15-18(3)24(28(19(4)35)37-31(5,6)7)26(29(22)38-30)21-9-10-23-25-20(12-14-36-23)11-13-32-27(21)25;1-17-16-21-28(37-29(32-21)33-13-6-7-14-33)25(23(17)27(18(2)34)36-30(3,4)5)20-8-9-22-24-19(11-15-35-22)10-12-31-26(20)24;2*1-16(2)33(8)29-32-21-15-17(3)23(27(18(4)34)36-30(5,6)7)25(28(21)37-29)20-9-10-22-24-19(12-14-35-22)11-13-31-26(20)24/h2*9-11,13,15,17,28H,12,14,16H2,1-8H3;8-10,12,16,27H,6-7,11,13-15H2,1-5H3;2*9-11,13,15-16,27H,12,14H2,1-8H3/t2*28-;3*27-/m11111/s1
InChIKeyAYBZQNBTHYKMIN-URGMTXNDSA-N
XLogP35.47
TPSA322.75 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds31
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002614.51
LogP ≤ 535.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 157266824) is bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)C(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)C(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)CC(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)CC(C)C)sc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCCC3)sc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is AYBZQNBTHYKMIN-URGMTXNDSA-N. The full InChI is InChI=1S/2C31H37N3O3S.C30H33N3O3S.2C30H35N3O3S/c2*1-17(2)16-34(8)30-33-22-15-18(3)24(28(19(4)35)37-31(5,6)7)26(29(22)38-30)21-9-10-23-25-20(12-14-36-23)11-13-32-27(21)25;1-17-16-21-28(37-29(32-21)33-13-6-7-14-33)25(23(17)27(18(2)34)36-30(3,4)5)20-8-9-22-24-19(11-15-35-22)10-12-31-26(20)24;2*1-16(2)33(8)29-32-21-15-17(3)23(27(18(4)34)36-30(5,6)7)25(28(21)37-29)20-9-10-22-24-19(12-14-35-22)11-13-31-26(20)24/h2*9-11,13,15,17,28H,12,14,16H2,1-8H3;8-10,12,16,27H,6-7,11,13-15H2,1-5H3;2*9-11,13,15-16,27H,12,14H2,1-8H3/t2*28-;3*27-/m11111/s1.
What are the key properties of bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2614.51 g/mol, XLogP of 35.47, 31 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1S)-1-[5-methyl-2-[methyl(2-methylpropyl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[5-methyl-2-[methyl(propan-2-yl)amino]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(1S)-1-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 157266824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).