N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide

C24H19N5O2S2 — CID 46861527

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1cccs1
InChIInChI=1S/C24H19N5O2S2/c30-23(15-29-21-5-2-1-4-20(21)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)25-24(31)22-6-3-12-33-22/h1-13,16H,14-15H2,(H,25,31)
InChIKeyHQQZSZFMWLZVJI-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.04
Rot. Bonds7

About N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide (PubChem CID 46861527) has the molecular formula C24H19N5O2S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide
PubChem CID46861527
Molecular FormulaC24H19N5O2S2
Molecular Weight473.58 g/mol
Exact Mass473.10
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1cccs1
InChIInChI=1S/C24H19N5O2S2/c30-23(15-29-21-5-2-1-4-20(21)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)25-24(31)22-6-3-12-33-22/h1-13,16H,14-15H2,(H,25,31)
InChIKeyHQQZSZFMWLZVJI-UHFFFAOYSA-N
XLogP5.04
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide with MolForge

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Related Compounds

ML300
CID 46861530
N-{4-[(1h-Benzotriazol-1-Ylacetyl)(Thiophen-3-Ylmethyl)amino]phenyl}benzamide
CID 46861528
ML300-based SC inhibitor 10
CID 156027211
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide
CID 46861522
2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
CID 166629211
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
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 N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide (CID 46861527) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1cccs1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide?
The InChIKey is HQQZSZFMWLZVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S2/c30-23(15-29-21-5-2-1-4-20(21)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)25-24(31)22-6-3-12-33-22/h1-13,16H,14-15H2,(H,25,31).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46861527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).