[1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

C18H24N4O3S — CID 125147314

IUPAC[1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCc1nc2cc(C(=O)N3CCN[C@@H](C)C3)ccc2n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O3S/c1-12-10-21(7-6-19-12)18(23)14-3-4-17-16(9-14)20-13(2)22(17)15-5-8-26(24,25)11-15/h3-4,9,12,15,19H,5-8,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyXLSNOHPIVZQELW-WFASDCNBSA-N
MW376.48 g/mol
LogP1.14
Rot. Bonds2

About [1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

[1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 125147314) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is [1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID125147314
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name[1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCc1nc2cc(C(=O)N3CCN[C@@H](C)C3)ccc2n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O3S/c1-12-10-21(7-6-19-12)18(23)14-3-4-17-16(9-14)20-13(2)22(17)15-5-8-26(24,25)11-15/h3-4,9,12,15,19H,5-8,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyXLSNOHPIVZQELW-WFASDCNBSA-N
XLogP1.14
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-cyclopentyl-2-methylbenzimidazol-5-yl)-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 71305225
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide
CID 95781479
[(3R)-3-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 81426962
2-methyl-1-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 43322927
1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide
CID 95781399
1-cyclopropyl-2-methylbenzimidazole-5-carboxamide
CID 82492875
2-methyl-1-(3-methylcyclopentyl)benzimidazole-5-carboxylic acid
CID 114549180
6-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-ethyl-3-methylquinoxalin-2-one
CID 26009570
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 119637364
(3,5-dimethylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578061
(6-bromonaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 115353693

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (CID 125147314) is [1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is Cc1nc2cc(C(=O)N3CCN[C@@H](C)C3)ccc2n1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is XLSNOHPIVZQELW-WFASDCNBSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-12-10-21(7-6-19-12)18(23)14-3-4-17-16(9-14)20-13(2)22(17)15-5-8-26(24,25)11-15/h3-4,9,12,15,19H,5-8,10-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of [1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
[1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 376.48 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 125147314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).