tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole

C43H58N6O2S2 — CID 165040140

IUPACtert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
SMILESC[C@H]1CC=C(c2ccc3sc(CCN4CCCC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(CCN4CCCC4)nc3c2)=NC1
InChIInChI=1S/C24H33N3O2S.C19H25N3S/c1-17-7-9-20(27(16-17)23(28)29-24(2,3)4)18-8-10-21-19(15-18)25-22(30-21)11-14-26-12-5-6-13-26;1-14-4-6-16(20-13-14)15-5-7-18-17(12-15)21-19(23-18)8-11-22-9-2-3-10-22/h8-10,15,17H,5-7,11-14,16H2,1-4H3;5,7,12,14H,2-4,6,8-11,13H2,1H3/t17-;14-/m00/s1
InChIKeyNZJFVLVEBCGOFM-RHJCVVSCSA-N
MW755.11 g/mol
LogP9.71
Rot. Bonds8

About tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole

tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole (PubChem CID 165040140) has the molecular formula C43H58N6O2S2 and a molecular weight of 755.11 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
PubChem CID165040140
Molecular FormulaC43H58N6O2S2
Molecular Weight755.11 g/mol
Exact Mass754.41
IUPAC Nametert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
SMILESC[C@H]1CC=C(c2ccc3sc(CCN4CCCC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(CCN4CCCC4)nc3c2)=NC1
InChIInChI=1S/C24H33N3O2S.C19H25N3S/c1-17-7-9-20(27(16-17)23(28)29-24(2,3)4)18-8-10-21-19(15-18)25-22(30-21)11-14-26-12-5-6-13-26;1-14-4-6-16(20-13-14)15-5-7-18-17(12-15)21-19(23-18)8-11-22-9-2-3-10-22/h8-10,15,17H,5-7,11-14,16H2,1-4H3;5,7,12,14H,2-4,6,8-11,13H2,1H3/t17-;14-/m00/s1
InChIKeyNZJFVLVEBCGOFM-RHJCVVSCSA-N
XLogP9.71
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.11
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole?
The IUPAC name of tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole (CID 165040140) is tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole.
What is the SMILES notation for tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole?
The canonical SMILES for tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole is C[C@H]1CC=C(c2ccc3sc(CCN4CCCC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(CCN4CCCC4)nc3c2)=NC1.
What is the InChIKey of tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole?
The InChIKey is NZJFVLVEBCGOFM-RHJCVVSCSA-N. The full InChI is InChI=1S/C24H33N3O2S.C19H25N3S/c1-17-7-9-20(27(16-17)23(28)29-24(2,3)4)18-8-10-21-19(15-18)25-22(30-21)11-14-26-12-5-6-13-26;1-14-4-6-16(20-13-14)15-5-7-18-17(12-15)21-19(23-18)8-11-22-9-2-3-10-22/h8-10,15,17H,5-7,11-14,16H2,1-4H3;5,7,12,14H,2-4,6,8-11,13H2,1H3/t17-;14-/m00/s1.
What are the key properties of tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole?
tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole has a molecular weight of 755.11 g/mol, XLogP of 9.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole is sourced from PubChem (CID 165040140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).