(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C20H28N4O4S — CID 28991420

IUPAC(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccccc3)[C@@H]21
InChIInChI=1S/C20H28N4O4S/c25-15-12-14(19(27)21-6-7-23-8-10-28-11-9-23)17-16(18(15)26)22-20(29)24(17)13-4-2-1-3-5-13/h1-5,14-18,25-26H,6-12H2,(H,21,27)(H,22,29)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyJLTPAAKWSKQXIF-ZKXLYKBJSA-N
MW420.54 g/mol
LogP-0.69
Rot. Bonds5

About (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 28991420) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID28991420
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccccc3)[C@@H]21
InChIInChI=1S/C20H28N4O4S/c25-15-12-14(19(27)21-6-7-23-8-10-28-11-9-23)17-16(18(15)26)22-20(29)24(17)13-4-2-1-3-5-13/h1-5,14-18,25-26H,6-12H2,(H,21,27)(H,22,29)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyJLTPAAKWSKQXIF-ZKXLYKBJSA-N
XLogP-0.69
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium
CID 11940040
(3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163169629
N'-(2-morpholin-4-ylethyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 29344676
N-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-4-carboxamide
CID 51077897
4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114390357
3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736848
1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 110373868
(3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 162804792
3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736909
N-(2-morpholin-4-ylethyl)-5-phenylpyrazolidine-3-carboxamide
CID 74653698
1-N-(4-ethylphenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133886
3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736814

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 28991420) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-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-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NCCN1CCOCC1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccccc3)[C@@H]21.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is JLTPAAKWSKQXIF-ZKXLYKBJSA-N. The full InChI is InChI=1S/C20H28N4O4S/c25-15-12-14(19(27)21-6-7-23-8-10-28-11-9-23)17-16(18(15)26)22-20(29)24(17)13-4-2-1-3-5-13/h1-5,14-18,25-26H,6-12H2,(H,21,27)(H,22,29)/t14-,15-,16-,17-,18+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 420.54 g/mol, XLogP of -0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 28991420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).