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

C24H28N4O4S — CID 40780882

IUPAC1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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(c4cccc5ccccc45)[C@@H]32)CC1
InChIInChI=1S/C24H28N4O4S/c25-22(31)14-8-10-27(11-9-14)23(32)16-12-18(29)21(30)19-20(16)28(24(33)26-19)17-7-3-5-13-4-1-2-6-15(13)17/h1-7,14,16,18-21,29-30H,8-12H2,(H2,25,31)(H,26,33)/t16-,18-,19-,20-,21+/m1/s1
InChIKeyNYASAROJYOSPKN-MLZLACJZSA-N
MW468.58 g/mol
LogP0.74
Rot. Bonds3

About 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide (PubChem CID 40780882) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
PubChem CID40780882
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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(c4cccc5ccccc45)[C@@H]32)CC1
InChIInChI=1S/C24H28N4O4S/c25-22(31)14-8-10-27(11-9-14)23(32)16-12-18(29)21(30)19-20(16)28(24(33)26-19)17-7-3-5-13-4-1-2-6-15(13)17/h1-7,14,16,18-21,29-30H,8-12H2,(H2,25,31)(H,26,33)/t16-,18-,19-,20-,21+/m1/s1
InChIKeyNYASAROJYOSPKN-MLZLACJZSA-N
XLogP0.74
TPSA119.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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)-6,7-dihydroxy-3-naphthalen-1-yl-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780766
1-[3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
CID 74736960
[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 40780854
[(3aS,4R,6R,7R,7aR)-3-[4-(dimethylamino)phenyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 163137239
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163126505
1-[1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 51239998
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxamide
CID 119137675
1-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]piperidine-4-carboxamide
CID 126035425
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 34229652
4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1-naphthalen-1-ylpyrrolidin-2-one
CID 111694889
1-N-(2-naphthalen-1-yloxyethyl)piperidine-1,4-dicarboxamide
CID 56797933
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetyl]piperidine-4-carboxamide
CID 108532094

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide (CID 40780882) is 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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-naphthalen-1-yl-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-naphthalen-1-yl-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(c4cccc5ccccc45)[C@@H]32)CC1.
What is the InChIKey of 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is NYASAROJYOSPKN-MLZLACJZSA-N. The full InChI is InChI=1S/C24H28N4O4S/c25-22(31)14-8-10-27(11-9-14)23(32)16-12-18(29)21(30)19-20(16)28(24(33)26-19)17-7-3-5-13-4-1-2-6-15(13)17/h1-7,14,16,18-21,29-30H,8-12H2,(H2,25,31)(H,26,33)/t16-,18-,19-,20-,21+/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 0.74, 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)-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 40780882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).