[(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone

C21H30N4O3S — CID 163137239

IUPAC[(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
SMILESCN(C)c1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCCCC4)[C@@H]32)cc1
InChIInChI=1S/C21H30N4O3S/c1-23(2)13-6-8-14(9-7-13)25-18-15(20(28)24-10-4-3-5-11-24)12-16(26)19(27)17(18)22-21(25)29/h6-9,15-19,26-27H,3-5,10-12H2,1-2H3,(H,22,29)/t15-,16-,17-,18+,19+/m1/s1
InChIKeyIKXYBZJLROPYMQ-QQXKLLMISA-N
MW418.56 g/mol
LogP0.94
Rot. Bonds3

About [(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone

[(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 163137239) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is [(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
PubChem CID163137239
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name[(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
SMILESCN(C)c1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCCCC4)[C@@H]32)cc1
InChIInChI=1S/C21H30N4O3S/c1-23(2)13-6-8-14(9-7-13)25-18-15(20(28)24-10-4-3-5-11-24)12-16(26)19(27)17(18)22-21(25)29/h6-9,15-19,26-27H,3-5,10-12H2,1-2H3,(H,22,29)/t15-,16-,17-,18+,19+/m1/s1
InChIKeyIKXYBZJLROPYMQ-QQXKLLMISA-N
XLogP0.94
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 40780854
cyclohexyl-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methanone
CID 113078713
1-[3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
CID 74736960
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163126505
4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 109150257
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
1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
CID 40780882
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
N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736968
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
(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
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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone (CID 163137239) is [(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone is CN(C)c1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCCCC4)[C@@H]32)cc1.
What is the InChIKey of [(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is IKXYBZJLROPYMQ-QQXKLLMISA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-23(2)13-6-8-14(9-7-13)25-18-15(20(28)24-10-4-3-5-11-24)12-16(26)19(27)17(18)22-21(25)29/h6-9,15-19,26-27H,3-5,10-12H2,1-2H3,(H,22,29)/t15-,16-,17-,18+,19+/m1/s1.
What are the key properties of [(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
[(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 418.56 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 163137239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).