N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide

C18H25N3O4S — CID 99645243

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide
SMILESCCCN(C(=O)CCn1c(=O)n(C)c2ccccc21)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O4S/c1-3-10-20(14-9-12-26(24,25)13-14)17(22)8-11-21-16-7-5-4-6-15(16)19(2)18(21)23/h4-7,14H,3,8-13H2,1-2H3/t14-/m1/s1
InChIKeyXAQUJKDSFFOANS-CQSZACIVSA-N
MW379.48 g/mol
LogP1.16
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide (PubChem CID 99645243) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide
PubChem CID99645243
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide
SMILESCCCN(C(=O)CCn1c(=O)n(C)c2ccccc21)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O4S/c1-3-10-20(14-9-12-26(24,25)13-14)17(22)8-11-21-16-7-5-4-6-15(16)19(2)18(21)23/h4-7,14H,3,8-13H2,1-2H3/t14-/m1/s1
InChIKeyXAQUJKDSFFOANS-CQSZACIVSA-N
XLogP1.16
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55507951
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 92546617
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-piperidin-4-yl-N-propylpropanamide
CID 119824718
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51727046
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 78837683
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 51189272
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 97143095
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 17435372
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3813491

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide (CID 99645243) is N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide is CCCN(C(=O)CCn1c(=O)n(C)c2ccccc21)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide?
The InChIKey is XAQUJKDSFFOANS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-3-10-20(14-9-12-26(24,25)13-14)17(22)8-11-21-16-7-5-4-6-15(16)19(2)18(21)23/h4-7,14H,3,8-13H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide has a molecular weight of 379.48 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide is sourced from PubChem (CID 99645243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).