(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C22H28ClN3O4S — CID 23869247

IUPAC(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)Nc2c(C)cccc2Cl)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C22H28ClN3O4S/c1-12-6-5-7-13(23)17(12)25-20(29)18-22-9-8-14(31-22)15(19(28)24-2)16(22)21(30)26(18)10-3-4-11-27/h5-7,14-16,18,27H,3-4,8-11H2,1-2H3,(H,24,28)(H,25,29)/t14-,15+,16-,18?,22?/m0/s1
InChIKeyXUEKLQWBPGYICF-BLWXIBSHSA-N
MW466.00 g/mol
LogP2.20
Rot. Bonds7

About (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869247) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23869247
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)Nc2c(C)cccc2Cl)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C22H28ClN3O4S/c1-12-6-5-7-13(23)17(12)25-20(29)18-22-9-8-14(31-22)15(19(28)24-2)16(22)21(30)26(18)10-3-4-11-27/h5-7,14-16,18,27H,3-4,8-11H2,1-2H3,(H,24,28)(H,25,29)/t14-,15+,16-,18?,22?/m0/s1
InChIKeyXUEKLQWBPGYICF-BLWXIBSHSA-N
XLogP2.20
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812257
(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)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953236
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897078
(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925861
ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751969
(5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784496
(5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091226
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953733
(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-cyclohexyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091241
(5S,6R,7S)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25090185

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869247) is (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-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-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)Nc2c(C)cccc2Cl)N(CCCCO)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is XUEKLQWBPGYICF-BLWXIBSHSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-12-6-5-7-13(23)17(12)25-20(29)18-22-9-8-14(31-22)15(19(28)24-2)16(22)21(30)26(18)10-3-4-11-27/h5-7,14-16,18,27H,3-4,8-11H2,1-2H3,(H,24,28)(H,25,29)/t14-,15+,16-,18?,22?/m0/s1.
What are the key properties of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 466.00 g/mol, XLogP of 2.20, 7 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-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).