(5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H28ClN3O4S — CID 23980991

IUPAC(5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESO=C(Nc1ccccc1Cl)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3
InChIInChI=1S/C26H28ClN3O4S/c27-17-9-4-5-10-18(17)29-24(33)22-26-12-11-19(35-26)20(21(26)25(34)30(22)13-6-14-31)23(32)28-15-16-7-2-1-3-8-16/h1-5,7-10,19-22,31H,6,11-15H2,(H,28,32)(H,29,33)/t19-,20+,21-,22?,26?/m0/s1
InChIKeyOKGNKXWOSZHFIW-ZWADRTAASA-N
MW514.05 g/mol
LogP3.07
Rot. Bonds8

About (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980991) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23980991
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name(5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESO=C(Nc1ccccc1Cl)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3
InChIInChI=1S/C26H28ClN3O4S/c27-17-9-4-5-10-18(17)29-24(33)22-26-12-11-19(35-26)20(21(26)25(34)30(22)13-6-14-31)23(32)28-15-16-7-2-1-3-8-16/h1-5,7-10,19-22,31H,6,11-15H2,(H,28,32)(H,29,33)/t19-,20+,21-,22?,26?/m0/s1
InChIKeyOKGNKXWOSZHFIW-ZWADRTAASA-N
XLogP3.07
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869360
(5S,6R,7S)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924950
(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952988
(5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754376
(5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925402
(5S,6R,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980944
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925114
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925098
(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897242
(5S,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925385
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869192
(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954294

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980991) is (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(Nc1ccccc1Cl)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3.
What is the InChIKey of (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is OKGNKXWOSZHFIW-ZWADRTAASA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c27-17-9-4-5-10-18(17)29-24(33)22-26-12-11-19(35-26)20(21(26)25(34)30(22)13-6-14-31)23(32)28-15-16-7-2-1-3-8-16/h1-5,7-10,19-22,31H,6,11-15H2,(H,28,32)(H,29,33)/t19-,20+,21-,22?,26?/m0/s1.
What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 514.05 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).