(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one

C28H36N4O6S — CID 162632246

IUPAC(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
SMILESCOc1ccc2cc1OCCCN(C(=O)C1CCOCC1)CC(=O)N[C@H]1CN(C(=O)Cc3csc(C)n3)C[C@H]21
InChIInChI=1S/C28H36N4O6S/c1-18-29-21(17-39-18)13-27(34)32-14-22-20-4-5-24(36-2)25(12-20)38-9-3-8-31(16-26(33)30-23(22)15-32)28(35)19-6-10-37-11-7-19/h4-5,12,17,19,22-23H,3,6-11,13-16H2,1-2H3,(H,30,33)/t22-,23+/m1/s1
InChIKeySJROYMZRRJVETE-PKTZIBPZSA-N
MW556.69 g/mol
LogP2.15
Rot. Bonds4

About (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one

(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one (PubChem CID 162632246) has the molecular formula C28H36N4O6S and a molecular weight of 556.69 g/mol. Its IUPAC name is (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one.

Molecular Properties

Compound Name(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
PubChem CID162632246
Molecular FormulaC28H36N4O6S
Molecular Weight556.69 g/mol
Exact Mass556.24
IUPAC Name(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
SMILESCOc1ccc2cc1OCCCN(C(=O)C1CCOCC1)CC(=O)N[C@H]1CN(C(=O)Cc3csc(C)n3)C[C@H]21
InChIInChI=1S/C28H36N4O6S/c1-18-29-21(17-39-18)13-27(34)32-14-22-20-4-5-24(36-2)25(12-20)38-9-3-8-31(16-26(33)30-23(22)15-32)28(35)19-6-10-37-11-7-19/h4-5,12,17,19,22-23H,3,6-11,13-16H2,1-2H3,(H,30,33)/t22-,23+/m1/s1
InChIKeySJROYMZRRJVETE-PKTZIBPZSA-N
XLogP2.15
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one with MolForge

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Related Compounds

(2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
CID 157011880
4-(1,3-benzodioxol-5-yl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 78081540
(2R,6S)-14-hydroxy-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155913964
(5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
CID 162633780
(2S,6R)-17-methoxy-12-(1-methylbenzimidazole-5-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 157013649
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70750807
15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064580
(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70777673
2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-(piperidine-1-carbonyl)morpholin-4-yl]ethanone
CID 92632934
(2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 157016846
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 95895868
(2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155912065

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
The IUPAC name of (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one (CID 162632246) is (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one.
What is the SMILES notation for (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
The canonical SMILES for (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one is COc1ccc2cc1OCCCN(C(=O)C1CCOCC1)CC(=O)N[C@H]1CN(C(=O)Cc3csc(C)n3)C[C@H]21.
What is the InChIKey of (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
The InChIKey is SJROYMZRRJVETE-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H36N4O6S/c1-18-29-21(17-39-18)13-27(34)32-14-22-20-4-5-24(36-2)25(12-20)38-9-3-8-31(16-26(33)30-23(22)15-32)28(35)19-6-10-37-11-7-19/h4-5,12,17,19,22-23H,3,6-11,13-16H2,1-2H3,(H,30,33)/t22-,23+/m1/s1.
What are the key properties of (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one has a molecular weight of 556.69 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one is sourced from PubChem (CID 162632246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).