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

C21H30N4O4S — CID 28991419

IUPAC(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCOCC4)[C@H]32)cc1
InChIInChI=1S/C21H30N4O4S/c1-13-2-4-14(5-3-13)25-18-15(12-16(26)19(27)17(18)23-21(25)30)20(28)22-6-7-24-8-10-29-11-9-24/h2-5,15-19,26-27H,6-12H2,1H3,(H,22,28)(H,23,30)/t15-,16-,17-,18-,19+/m1/s1
InChIKeyAMGYCVBKXYEZDH-NNIGNNQHSA-N
MW434.56 g/mol
LogP-0.38
Rot. Bonds5

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

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 28991419) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-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-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID28991419
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCOCC4)[C@H]32)cc1
InChIInChI=1S/C21H30N4O4S/c1-13-2-4-14(5-3-13)25-18-15(12-16(26)19(27)17(18)23-21(25)30)20(28)22-6-7-24-8-10-29-11-9-24/h2-5,15-19,26-27H,6-12H2,1H3,(H,22,28)(H,23,30)/t15-,16-,17-,18-,19+/m1/s1
InChIKeyAMGYCVBKXYEZDH-NNIGNNQHSA-N
XLogP-0.38
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 5-0.38
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-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

[(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)-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
(3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940045
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-N-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940068

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-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-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 28991419) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-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-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-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-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is Cc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCOCC4)[C@H]32)cc1.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is AMGYCVBKXYEZDH-NNIGNNQHSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-13-2-4-14(5-3-13)25-18-15(12-16(26)19(27)17(18)23-21(25)30)20(28)22-6-7-24-8-10-29-11-9-24/h2-5,15-19,26-27H,6-12H2,1H3,(H,22,28)(H,23,30)/t15-,16-,17-,18-,19+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 434.56 g/mol, XLogP of -0.38, 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-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 28991419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).