(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C20H20N6O3S2 — CID 40780798

IUPAC(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@@H]21
InChIInChI=1S/C20H20N6O3S2/c27-14-10-13(18(29)24-19-21-7-9-31-19)16-15(17(14)28)23-20(30)26(16)12-4-2-11(3-5-12)25-8-1-6-22-25/h1-9,13-17,27-28H,10H2,(H,23,30)(H,21,24,29)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyLZQNQOGCJBGQKO-HHARLNAUSA-N
MW456.55 g/mol
LogP1.14
Rot. Bonds4

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

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780798) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID40780798
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@@H]21
InChIInChI=1S/C20H20N6O3S2/c27-14-10-13(18(29)24-19-21-7-9-31-19)16-15(17(14)28)23-20(30)26(16)12-4-2-11(3-5-12)25-8-1-6-22-25/h1-9,13-17,27-28H,10H2,(H,23,30)(H,21,24,29)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyLZQNQOGCJBGQKO-HHARLNAUSA-N
XLogP1.14
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(3aR,4R,6R,7R,7aR)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940070
(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
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780799
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780826
(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
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780839
3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 73147418
N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736826
6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736875
4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736876
6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736902
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 74736903

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780798) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-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-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(Nc1nccs1)[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-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is LZQNQOGCJBGQKO-HHARLNAUSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c27-14-10-13(18(29)24-19-21-7-9-31-19)16-15(17(14)28)23-20(30)26(16)12-4-2-11(3-5-12)25-8-1-6-22-25/h1-9,13-17,27-28H,10H2,(H,23,30)(H,21,24,29)/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).