3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide

C17H24N4O3S — CID 91830339

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide
SMILESCc1nc2ccc(CNC(=O)CCN(C)C3CCS(=O)(=O)C3)cc2[nH]1
InChIInChI=1S/C17H24N4O3S/c1-12-19-15-4-3-13(9-16(15)20-12)10-18-17(22)5-7-21(2)14-6-8-25(23,24)11-14/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyQAPSICAGASHNBP-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.00
Rot. Bonds6

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide (PubChem CID 91830339) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide
PubChem CID91830339
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide
SMILESCc1nc2ccc(CNC(=O)CCN(C)C3CCS(=O)(=O)C3)cc2[nH]1
InChIInChI=1S/C17H24N4O3S/c1-12-19-15-4-3-13(9-16(15)20-12)10-18-17(22)5-7-21(2)14-6-8-25(23,24)11-14/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyQAPSICAGASHNBP-UHFFFAOYSA-N
XLogP1.00
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide
CID 77083004
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 118769892
3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 125159003
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 99983930
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
CID 56871225
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 109019775
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 74246041
2-(4-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 110785613
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113121597
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]propanamide
CID 91833718
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide
CID 90650948

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide (CID 91830339) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide is Cc1nc2ccc(CNC(=O)CCN(C)C3CCS(=O)(=O)C3)cc2[nH]1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide?
The InChIKey is QAPSICAGASHNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-12-19-15-4-3-13(9-16(15)20-12)10-18-17(22)5-7-21(2)14-6-8-25(23,24)11-14/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide has a molecular weight of 364.47 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide is sourced from PubChem (CID 91830339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).