(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

C22H23N5O3S2 — CID 40780826

IUPAC(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
SMILESO=C(NCc1cccs1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@@H]21
InChIInChI=1S/C22H23N5O3S2/c28-17-11-16(21(30)23-12-15-3-1-10-32-15)19-18(20(17)29)25-22(31)27(19)14-6-4-13(5-7-14)26-9-2-8-24-26/h1-10,16-20,28-29H,11-12H2,(H,23,30)(H,25,31)/t16-,17-,18-,19-,20+/m1/s1
InChIKeyKKSMNZNYIBGQGL-WAPOTWQKSA-N
MW469.59 g/mol
LogP1.42
Rot. Bonds5

About (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

(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 (PubChem CID 40780826) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40780826
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name(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
SMILESO=C(NCc1cccs1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@@H]21
InChIInChI=1S/C22H23N5O3S2/c28-17-11-16(21(30)23-12-15-3-1-10-32-15)19-18(20(17)29)25-22(31)27(19)14-6-4-13(5-7-14)26-9-2-8-24-26/h1-10,16-20,28-29H,11-12H2,(H,23,30)(H,25,31)/t16-,17-,18-,19-,20+/m1/s1
InChIKeyKKSMNZNYIBGQGL-WAPOTWQKSA-N
XLogP1.42
TPSA102.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.42
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-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-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-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
(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-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780798
(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
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780852
1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
CID 40780891
(3aR,4R,6R,7R,7aR)-N-cyclopropyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780899

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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780826) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1cccs1)[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-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is KKSMNZNYIBGQGL-WAPOTWQKSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c28-17-11-16(21(30)23-12-15-3-1-10-32-15)19-18(20(17)29)25-22(31)27(19)14-6-4-13(5-7-14)26-9-2-8-24-26/h1-10,16-20,28-29H,11-12H2,(H,23,30)(H,25,31)/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.59 g/mol, XLogP of 1.42, 5 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-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).