2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide

C25H25N5O2S — CID 56592962

IUPAC2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C25H25N5O2S/c1-18(2)25(32)26-21-8-10-22(11-9-21)30(14-19-12-13-33-17-19)24(31)16-29-15-23(27-28-29)20-6-4-3-5-7-20/h3-13,15,17-18H,14,16H2,1-2H3,(H,26,32)
InChIKeyARNFDJOJIHPQHU-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.83
Rot. Bonds8

About 2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide

2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide (PubChem CID 56592962) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide
PubChem CID56592962
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C25H25N5O2S/c1-18(2)25(32)26-21-8-10-22(11-9-21)30(14-19-12-13-33-17-19)24(31)16-29-15-23(27-28-29)20-6-4-3-5-7-20/h3-13,15,17-18H,14,16H2,1-2H3,(H,26,32)
InChIKeyARNFDJOJIHPQHU-UHFFFAOYSA-N
XLogP4.83
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
ML300
CID 46861530
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide
CID 46861522
N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4-fluoro-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3191222
(2R)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-(2-thiophen-3-ylethyl)propanamide
CID 155554455
2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-(4-acetamidophenyl)acetamido]-N-tert-butyl-2-(thiophen-3-yl)acetamide
CID 45382022
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
acs.jmedchem.1c00409_ST.621
CID 46861521
N-(4-(2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl)acetamido)phenyl)cyclobutanecarboxamide
CID 46861523
N-(4-(2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamido)phenyl)pivalamide
CID 46861529

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide (CID 56592962) is 2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide is CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of 2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide?
The InChIKey is ARNFDJOJIHPQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-18(2)25(32)26-21-8-10-22(11-9-21)30(14-19-12-13-33-17-19)24(31)16-29-15-23(27-28-29)20-6-4-3-5-7-20/h3-13,15,17-18H,14,16H2,1-2H3,(H,26,32).
What are the key properties of 2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide?
2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide has a molecular weight of 459.58 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide is sourced from PubChem (CID 56592962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).