N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide

C17H23N3O3S — CID 99961864

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide
SMILESCCc1nc2ccccc2n1CCC(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O3S/c1-2-16-19-14-5-3-4-6-15(14)20(16)9-7-17(21)18-11-13-8-10-24(22,23)12-13/h3-6,13H,2,7-12H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyTZCSHVUMTCRMQJ-ZDUSSCGKSA-N
MW349.46 g/mol
LogP1.54
Rot. Bonds6

About N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide (PubChem CID 99961864) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide
PubChem CID99961864
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide
SMILESCCc1nc2ccccc2n1CCC(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O3S/c1-2-16-19-14-5-3-4-6-15(14)20(16)9-7-17(21)18-11-13-8-10-24(22,23)12-13/h3-6,13H,2,7-12H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyTZCSHVUMTCRMQJ-ZDUSSCGKSA-N
XLogP1.54
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 119068190
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CID 115602213
2-(1,1-dioxothiolan-3-yl)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 78814283
2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006761
3-(2-ethylbenzimidazol-1-yl)-N-methylsulfonylpropanamide
CID 154814647
3-(2-ethylbenzimidazol-1-yl)-N-(4-methoxycyclohexyl)propanamide
CID 90647636
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide
CID 97146068
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide
CID 8006671
3-(2-ethylbenzimidazol-1-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]propanamide
CID 91839928
3-(2-ethylbenzimidazol-1-yl)-N-[1-(1H-imidazol-5-yl)ethyl]propanamide
CID 119062430

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide (CID 99961864) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide is CCc1nc2ccccc2n1CCC(=O)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide?
The InChIKey is TZCSHVUMTCRMQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-2-16-19-14-5-3-4-6-15(14)20(16)9-7-17(21)18-11-13-8-10-24(22,23)12-13/h3-6,13H,2,7-12H2,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide has a molecular weight of 349.46 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide is sourced from PubChem (CID 99961864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).