(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

C24H24ClN3O4S — CID 23924950

IUPAC(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
SMILESO=C(Nc1ccccc1Cl)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12S3
InChIInChI=1S/C24H24ClN3O4S/c25-15-8-4-5-9-16(15)27-22(31)20-24-11-10-17(33-24)18(19(24)23(32)28(20)12-13-29)21(30)26-14-6-2-1-3-7-14/h1-9,17-20,29H,10-13H2,(H,26,30)(H,27,31)/t17-,18+,19-,20?,24?/m0/s1
InChIKeyQJRVNYCGQHKFLL-XYZZRSKNSA-N
MW485.99 g/mol
LogP3.00
Rot. Bonds6

About (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

(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 (PubChem CID 23924950) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23924950
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Name(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
SMILESO=C(Nc1ccccc1Cl)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12S3
InChIInChI=1S/C24H24ClN3O4S/c25-15-8-4-5-9-16(15)27-22(31)20-24-11-10-17(33-24)18(19(24)23(32)28(20)12-13-29)21(30)26-14-6-2-1-3-7-14/h1-9,17-20,29H,10-13H2,(H,26,30)(H,27,31)/t17-,18+,19-,20?,24?/m0/s1
InChIKeyQJRVNYCGQHKFLL-XYZZRSKNSA-N
XLogP3.00
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925234
(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
(5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812465
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840834
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897425
(5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953059
(5S,6S,7R)-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812570
(5S,6R,7S)-3-(3-hydroxypropyl)-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952992
(5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783435
(5S,6R,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812290
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccccc1Cl)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12S3.
What is the InChIKey of (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?
The InChIKey is QJRVNYCGQHKFLL-XYZZRSKNSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c25-15-8-4-5-9-16(15)27-22(31)20-24-11-10-17(33-24)18(19(24)23(32)28(20)12-13-29)21(30)26-14-6-2-1-3-7-14/h1-9,17-20,29H,10-13H2,(H,26,30)(H,27,31)/t17-,18+,19-,20?,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.99 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23924950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).