3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C17H19N5O2S — CID 119696094

IUPAC3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESNCc1nc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cs1
InChIInChI=1S/C17H19N5O2S/c18-9-15-19-13(10-25-15)16(23)21-7-5-11(6-8-21)22-14-4-2-1-3-12(14)20-17(22)24/h1-4,10-11H,5-9,18H2,(H,20,24)
InChIKeyIVFNNHCHYRRPTJ-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.72
Rot. Bonds3

About 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 119696094) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID119696094
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESNCc1nc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cs1
InChIInChI=1S/C17H19N5O2S/c18-9-15-19-13(10-25-15)16(23)21-7-5-11(6-8-21)22-14-4-2-1-3-12(14)20-17(22)24/h1-4,10-11H,5-9,18H2,(H,20,24)
InChIKeyIVFNNHCHYRRPTJ-UHFFFAOYSA-N
XLogP1.72
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 119696094) is 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is NCc1nc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cs1.
What is the InChIKey of 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is IVFNNHCHYRRPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c18-9-15-19-13(10-25-15)16(23)21-7-5-11(6-8-21)22-14-4-2-1-3-12(14)20-17(22)24/h1-4,10-11H,5-9,18H2,(H,20,24).
What are the key properties of 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 357.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 119696094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).