(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C23H26ClN3O3S — CID 40780786

IUPAC(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@H]32)cc1Cl
InChIInChI=1S/C23H26ClN3O3S/c1-13-8-9-15(10-17(13)24)27-20-16(11-18(28)21(29)19(20)25-23(27)31)22(30)26(2)12-14-6-4-3-5-7-14/h3-10,16,18-21,28-29H,11-12H2,1-2H3,(H,25,31)/t16-,18-,19-,20-,21+/m1/s1
InChIKeySBXDPTLZXNMUTA-MLZLACJZSA-N
MW460.00 g/mol
LogP2.48
Rot. Bonds4

About (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780786) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID40780786
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@H]32)cc1Cl
InChIInChI=1S/C23H26ClN3O3S/c1-13-8-9-15(10-17(13)24)27-20-16(11-18(28)21(29)19(20)25-23(27)31)22(30)26(2)12-14-6-4-3-5-7-14/h3-10,16,18-21,28-29H,11-12H2,1-2H3,(H,25,31)/t16-,18-,19-,20-,21+/m1/s1
InChIKeySBXDPTLZXNMUTA-MLZLACJZSA-N
XLogP2.48
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736864
N-benzyl-6,7-dihydroxy-3-(4-methoxyphenyl)-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736857
3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736848
(3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(2-methoxyethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780690
3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736829
(3aR,4R,6R,7R,7aR)-3-(3-cyanophenyl)-6,7-dihydroxy-N-methyl-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940061
6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736836
2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium
CID 11940040
(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163118336
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991420
2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976691
N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131814

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780786) is (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is Cc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@H]32)cc1Cl.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is SBXDPTLZXNMUTA-MLZLACJZSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-13-8-9-15(10-17(13)24)27-20-16(11-18(28)21(29)19(20)25-23(27)31)22(30)26(2)12-14-6-4-3-5-7-14/h3-10,16,18-21,28-29H,11-12H2,1-2H3,(H,25,31)/t16-,18-,19-,20-,21+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 460.00 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).