1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid

C18H20N6O4 — CID 136549538

IUPAC1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid
SMILESCn1c(=O)n(CC(=O)N2CCCC(n3cc(C(=O)O)nn3)C2)c2ccccc21
InChIInChI=1S/C18H20N6O4/c1-21-14-6-2-3-7-15(14)23(18(21)28)11-16(25)22-8-4-5-12(9-22)24-10-13(17(26)27)19-20-24/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,26,27)
InChIKeyWOXVHJSUKLDRCD-UHFFFAOYSA-N
MW384.40 g/mol
LogP0.49
Rot. Bonds4

About 1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid

1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid (PubChem CID 136549538) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid
PubChem CID136549538
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid
SMILESCn1c(=O)n(CC(=O)N2CCCC(n3cc(C(=O)O)nn3)C2)c2ccccc21
InChIInChI=1S/C18H20N6O4/c1-21-14-6-2-3-7-15(14)23(18(21)28)11-16(25)22-8-4-5-12(9-22)24-10-13(17(26)27)19-20-24/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,26,27)
InChIKeyWOXVHJSUKLDRCD-UHFFFAOYSA-N
XLogP0.49
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 110023664
1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid
CID 136553547
(3R)-1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxamide
CID 94178599
1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 136552055
(2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 122115203
1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 125000240
1-ethyl-3-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 110886835
1-ethyl-3-[2-oxo-2-[3-(phenoxymethyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 86971333
1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid
CID 167745631
1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312333
1-[2-[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 110119676
1-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51320756

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid (CID 136549538) is 1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid is Cn1c(=O)n(CC(=O)N2CCCC(n3cc(C(=O)O)nn3)C2)c2ccccc21.
What is the InChIKey of 1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is WOXVHJSUKLDRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-21-14-6-2-3-7-15(14)23(18(21)28)11-16(25)22-8-4-5-12(9-22)24-10-13(17(26)27)19-20-24/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,26,27).
What are the key properties of 1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid?
1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 384.40 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 136549538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).