3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide

C29H29N5O3S — CID 163828606

IUPAC3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide
SMILESCCOc1nc2cccc(C(=O)NC)c2n1Cc1ccc(-c2ccccc2SNc2onc(C)c2C)cc1
InChIInChI=1S/C29H29N5O3S/c1-5-36-29-31-24-11-8-10-23(27(35)30-4)26(24)34(29)17-20-13-15-21(16-14-20)22-9-6-7-12-25(22)38-33-28-18(2)19(3)32-37-28/h6-16,33H,5,17H2,1-4H3,(H,30,35)
InChIKeyDHZKQVMQPVETGD-UHFFFAOYSA-N
MW527.65 g/mol
LogP6.23
Rot. Bonds9

About 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide

3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide (PubChem CID 163828606) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide
PubChem CID163828606
Molecular FormulaC29H29N5O3S
Molecular Weight527.65 g/mol
Exact Mass527.20
IUPAC Name3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide
SMILESCCOc1nc2cccc(C(=O)NC)c2n1Cc1ccc(-c2ccccc2SNc2onc(C)c2C)cc1
InChIInChI=1S/C29H29N5O3S/c1-5-36-29-31-24-11-8-10-23(27(35)30-4)26(24)34(29)17-20-13-15-21(16-14-20)22-9-6-7-12-25(22)38-33-28-18(2)19(3)32-37-28/h6-16,33H,5,17H2,1-4H3,(H,30,35)
InChIKeyDHZKQVMQPVETGD-UHFFFAOYSA-N
XLogP6.23
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide
CID 10280591
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379
1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
CID 146619235
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 90668145
N-cyclohexyl-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 90668151
2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid
CID 19378981
potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 145402875
methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 138743591
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 78144897

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide?
The IUPAC name of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide (CID 163828606) is 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide?
The canonical SMILES for 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide is CCOc1nc2cccc(C(=O)NC)c2n1Cc1ccc(-c2ccccc2SNc2onc(C)c2C)cc1.
What is the InChIKey of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide?
The InChIKey is DHZKQVMQPVETGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-5-36-29-31-24-11-8-10-23(27(35)30-4)26(24)34(29)17-20-13-15-21(16-14-20)22-9-6-7-12-25(22)38-33-28-18(2)19(3)32-37-28/h6-16,33H,5,17H2,1-4H3,(H,30,35).
What are the key properties of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide?
3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 163828606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).