(5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C20H24ClN3O4S — CID 23869964

IUPAC(5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3ccccc3Cl)C23S[C@@H]1CC3C
InChIInChI=1S/C20H24ClN3O4S/c1-10-9-13-14(17(26)22-2)15-19(28)24(7-8-25)16(20(10,15)29-13)18(27)23-12-6-4-3-5-11(12)21/h3-6,10,13-16,25H,7-9H2,1-2H3,(H,22,26)(H,23,27)/t10?,13-,14+,15+,16?,20?/m1/s1
InChIKeyXSZJDXUOERBELW-HAEXJOHWSA-N
MW437.95 g/mol
LogP1.35
Rot. Bonds5

About (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869964) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23869964
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Name(5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3ccccc3Cl)C23S[C@@H]1CC3C
InChIInChI=1S/C20H24ClN3O4S/c1-10-9-13-14(17(26)22-2)15-19(28)24(7-8-25)16(20(10,15)29-13)18(27)23-12-6-4-3-5-11(12)21/h3-6,10,13-16,25H,7-9H2,1-2H3,(H,22,26)(H,23,27)/t10?,13-,14+,15+,16?,20?/m1/s1
InChIKeyXSZJDXUOERBELW-HAEXJOHWSA-N
XLogP1.35
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953790
(5S,6R,7S)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25083473
ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950718
(5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953896
(5S,6R,7S)-6-N-benzyl-2-N-tert-butyl-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812667
(5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754775
(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,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953886
(5S,6S,7R)-2-N-butyl-3-(4-hydroxybutyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754899
(5R,6S,7S)-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868516
(5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953447
(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841390

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869964) is (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3ccccc3Cl)C23S[C@@H]1CC3C.
What is the InChIKey of (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is XSZJDXUOERBELW-HAEXJOHWSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-10-9-13-14(17(26)22-2)15-19(28)24(7-8-25)16(20(10,15)29-13)18(27)23-12-6-4-3-5-11(12)21/h3-6,10,13-16,25H,7-9H2,1-2H3,(H,22,26)(H,23,27)/t10?,13-,14+,15+,16?,20?/m1/s1.
What are the key properties of (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 437.95 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).