1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide

C20H25FN4O4S — CID 40780881

IUPAC1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-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(F)cc4)[C@@H]32)CC1
InChIInChI=1S/C20H25FN4O4S/c21-11-1-3-12(4-2-11)25-16-13(9-14(26)17(27)15(16)23-20(25)30)19(29)24-7-5-10(6-8-24)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,30)/t13-,14-,15-,16-,17+/m1/s1
InChIKeySXQGJEBNRITFMP-HHARLNAUSA-N
MW436.51 g/mol
LogP-0.28
Rot. Bonds3

About 1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide

1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide (PubChem CID 40780881) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-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)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
PubChem CID40780881
Molecular FormulaC20H25FN4O4S
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Name1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-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(F)cc4)[C@@H]32)CC1
InChIInChI=1S/C20H25FN4O4S/c21-11-1-3-12(4-2-11)25-16-13(9-14(26)17(27)15(16)23-20(25)30)19(29)24-7-5-10(6-8-24)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,30)/t13-,14-,15-,16-,17+/m1/s1
InChIKeySXQGJEBNRITFMP-HHARLNAUSA-N
XLogP-0.28
TPSA119.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 40780862
[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 11940088
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780789
[(3aR,4R,6R,7R,7aR)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 40780853
[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 40780856
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-methyl-N-prop-2-enyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780749
(3aR,4R,6R,7R,7aR)-3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 11939739
(3aR,4R,6R,7R,7aR)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 11939764
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-propan-2-yl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940026
(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940033
(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(2-piperidin-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940034
2-[[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium
CID 11940044

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-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)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide (CID 40780881) is 1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-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)-3-(4-fluorophenyl)-6,7-dihydroxy-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)-3-(4-fluorophenyl)-6,7-dihydroxy-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(F)cc4)[C@@H]32)CC1.
What is the InChIKey of 1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is SXQGJEBNRITFMP-HHARLNAUSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c21-11-1-3-12(4-2-11)25-16-13(9-14(26)17(27)15(16)23-20(25)30)19(29)24-7-5-10(6-8-24)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,30)/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?
1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 436.51 g/mol, XLogP of -0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 40780881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).