2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide

C24H19N5O2S — CID 166629211

IUPAC2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccc[nH]c2=O)cc1
InChIInChI=1S/C24H19N5O2S/c30-23(15-29-22-6-2-1-5-21(22)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)20-4-3-12-25-24(20)31/h1-13,16H,14-15H2,(H,25,31)
InChIKeyAZBYGSYNZGNIEI-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.08
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide

2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 166629211) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
PubChem CID166629211
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Name2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccc[nH]c2=O)cc1
InChIInChI=1S/C24H19N5O2S/c30-23(15-29-22-6-2-1-5-21(22)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)20-4-3-12-25-24(20)31/h1-13,16H,14-15H2,(H,25,31)
InChIKeyAZBYGSYNZGNIEI-UHFFFAOYSA-N
XLogP4.08
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ML300
CID 46861530
N-(2-Aminophenyl)-4-(1-(2-(3-thienyl)ethyl)-1H-1,2,3-triazol-4-yl)benzamide
CID 71721946
N-{4-[(1h-Benzotriazol-1-Ylacetyl)(Thiophen-3-Ylmethyl)amino]phenyl}benzamide
CID 46861528
2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide
CID 56973489
N-{4-[(1h-Benzotriazol-1-Ylacetyl)(Thiophen-3-Ylmethyl)amino]phenyl}thiophene-2-Carboxamide
CID 46861527
ML300-based SC inhibitor 10
CID 156027211
ML300-based SC inhibitor 14
CID 156027215
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide
CID 46861522
2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-(4-acetamidophenyl)acetamido]-N-tert-butyl-2-(thiophen-3-yl)acetamide
CID 45382022
2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-(4-methanesulfonamidophenyl)acetamido]-N-tert-butyl-2-(thiophen-3-yl)acetamide
CID 45382030
acs.jmedchem.1c00409_ST.454
CID 45382031
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide
CID 45382032

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide (CID 166629211) is 2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide is O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccc[nH]c2=O)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is AZBYGSYNZGNIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c30-23(15-29-22-6-2-1-5-21(22)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)20-4-3-12-25-24(20)31/h1-13,16H,14-15H2,(H,25,31).
What are the key properties of 2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide?
2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 441.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 166629211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).