5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one

C13H14N4OS — CID 96680068

IUPAC5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3csc(CN)n3)ccc21
InChIInChI=1S/C13H14N4OS/c1-16-10-4-3-8(5-11(10)17(2)13(16)18)9-7-19-12(6-14)15-9/h3-5,7H,6,14H2,1-2H3
InChIKeyNOWGANUREYRBRE-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.46
Rot. Bonds2

About 5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one

5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 96680068) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID96680068
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3csc(CN)n3)ccc21
InChIInChI=1S/C13H14N4OS/c1-16-10-4-3-8(5-11(10)17(2)13(16)18)9-7-19-12(6-14)15-9/h3-5,7H,6,14H2,1-2H3
InChIKeyNOWGANUREYRBRE-UHFFFAOYSA-N
XLogP1.46
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-Fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 73211783
3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one
CID 73387296
(2S)-N-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 154636967
(2S)-N-(2,5-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168296692
(2S)-N-(4-fluorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168297643
N-[4-(2-benzyl-1,3-thiazol-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510388
5-(2-Thiophen-3-yl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one
CID 17459406
(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636961
(2S)-N-(3-fluorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636966
(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 154636970
(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 154636982
(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide
CID 167433404

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one (CID 96680068) is 5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3csc(CN)n3)ccc21.
What is the InChIKey of 5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is NOWGANUREYRBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-16-10-4-3-8(5-11(10)17(2)13(16)18)9-7-19-12(6-14)15-9/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 274.35 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 96680068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).