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

C23H28N6O4S — CID 40780891

IUPAC1-[(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
SMILESNC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](O)[C@@H]3NC(=S)N(c4ccc(-n5cccn5)cc4)[C@@H]32)CC1
InChIInChI=1S/C23H28N6O4S/c24-21(32)13-6-10-27(11-7-13)22(33)16-12-17(30)20(31)18-19(16)29(23(34)26-18)15-4-2-14(3-5-15)28-9-1-8-25-28/h1-5,8-9,13,16-20,30-31H,6-7,10-12H2,(H2,24,32)(H,26,34)/t16-,17-,18-,19-,20+/m1/s1
InChIKeyYHKGITOXZYQTDC-WAPOTWQKSA-N
MW484.58 g/mol
LogP-0.23
Rot. Bonds4

About 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

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 (PubChem CID 40780891) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID40780891
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name1-[(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
SMILESNC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](O)[C@@H]3NC(=S)N(c4ccc(-n5cccn5)cc4)[C@@H]32)CC1
InChIInChI=1S/C23H28N6O4S/c24-21(32)13-6-10-27(11-7-13)22(33)16-12-17(30)20(31)18-19(16)29(23(34)26-18)15-4-2-14(3-5-15)28-9-1-8-25-28/h1-5,8-9,13,16-20,30-31H,6-7,10-12H2,(H2,24,32)(H,26,34)/t16-,17-,18-,19-,20+/m1/s1
InChIKeyYHKGITOXZYQTDC-WAPOTWQKSA-N
XLogP-0.23
TPSA136.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40722364
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780800
3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74714295
6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736877
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163143618
(3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163156241
[(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)-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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](O)[C@@H]3NC(=S)N(c4ccc(-n5cccn5)cc4)[C@@H]32)CC1.
What is the InChIKey of 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?
The InChIKey is YHKGITOXZYQTDC-WAPOTWQKSA-N. The full InChI is InChI=1S/C23H28N6O4S/c24-21(32)13-6-10-27(11-7-13)22(33)16-12-17(30)20(31)18-19(16)29(23(34)26-18)15-4-2-14(3-5-15)28-9-1-8-25-28/h1-5,8-9,13,16-20,30-31H,6-7,10-12H2,(H2,24,32)(H,26,34)/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.58 g/mol, XLogP of -0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40780891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).