ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate

C19H22N4O4S — CID 17496062

IUPACethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SC(C)C(=O)Nc1cc(C)on1)n2CC
InChIInChI=1S/C19H22N4O4S/c1-5-23-15-8-7-13(18(25)26-6-2)10-14(15)20-19(23)28-12(4)17(24)21-16-9-11(3)27-22-16/h7-10,12H,5-6H2,1-4H3,(H,21,22,24)
InChIKeyUBTKIAMCIQJCRY-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.65
Rot. Bonds7

About ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate (PubChem CID 17496062) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate
PubChem CID17496062
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Nameethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SC(C)C(=O)Nc1cc(C)on1)n2CC
InChIInChI=1S/C19H22N4O4S/c1-5-23-15-8-7-13(18(25)26-6-2)10-14(15)20-19(23)28-12(4)17(24)21-16-9-11(3)27-22-16/h7-10,12H,5-6H2,1-4H3,(H,21,22,24)
InChIKeyUBTKIAMCIQJCRY-UHFFFAOYSA-N
XLogP3.65
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 41056892
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064857
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51236228
ethyl 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845773
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917568
ethyl 2-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917567
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 84875772
ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 18201423
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46622323
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate (CID 17496062) is ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SC(C)C(=O)Nc1cc(C)on1)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate?
The InChIKey is UBTKIAMCIQJCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-5-23-15-8-7-13(18(25)26-6-2)10-14(15)20-19(23)28-12(4)17(24)21-16-9-11(3)27-22-16/h7-10,12H,5-6H2,1-4H3,(H,21,22,24).
What are the key properties of ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate has a molecular weight of 402.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 17496062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).