(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C25H27N5O4S — CID 40780733

IUPAC(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@@H]21
InChIInChI=1S/C25H27N5O4S/c1-34-20-6-3-2-5-15(20)14-26-24(33)18-13-19(31)23(32)21-22(18)30(25(35)28-21)17-9-7-16(8-10-17)29-12-4-11-27-29/h2-12,18-19,21-23,31-32H,13-14H2,1H3,(H,26,33)(H,28,35)/t18-,19-,21-,22-,23+/m1/s1
InChIKeyKVRUZDZMCDAXTM-WMAOBNEYSA-N
MW493.59 g/mol
LogP1.37
Rot. Bonds6

About (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780733) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID40780733
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@@H]21
InChIInChI=1S/C25H27N5O4S/c1-34-20-6-3-2-5-15(20)14-26-24(33)18-13-19(31)23(32)21-22(18)30(25(35)28-21)17-9-7-16(8-10-17)29-12-4-11-27-29/h2-12,18-19,21-23,31-32H,13-14H2,1H3,(H,26,33)(H,28,35)/t18-,19-,21-,22-,23+/m1/s1
InChIKeyKVRUZDZMCDAXTM-WMAOBNEYSA-N
XLogP1.37
TPSA111.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 40721822
[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 40780677
[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone
CID 11940092
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991425
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-methoxyethyl)-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780696
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780734
(3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780743
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-prop-2-ynyl-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780777
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780803
(3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780811
(3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780816
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780827

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780733) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is COc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@@H]21.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is KVRUZDZMCDAXTM-WMAOBNEYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-34-20-6-3-2-5-15(20)14-26-24(33)18-13-19(31)23(32)21-22(18)30(25(35)28-21)17-9-7-16(8-10-17)29-12-4-11-27-29/h2-12,18-19,21-23,31-32H,13-14H2,1H3,(H,26,33)(H,28,35)/t18-,19-,21-,22-,23+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).