N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide

C21H19N5O2S — CID 23800699

IUPACN-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cccs2)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C21H19N5O2S/c1-14-8-9-15(22-21(28)19-7-4-12-29-19)13-17(14)23-20(27)10-11-26-18-6-3-2-5-16(18)24-25-26/h2-9,12-13H,10-11H2,1H3,(H,22,28)(H,23,27)
InChIKeyZLGKZLFBUMFTHR-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.08
Rot. Bonds6

About N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide

N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide (PubChem CID 23800699) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide
PubChem CID23800699
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cccs2)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C21H19N5O2S/c1-14-8-9-15(22-21(28)19-7-4-12-29-19)13-17(14)23-20(27)10-11-26-18-6-3-2-5-16(18)24-25-26/h2-9,12-13H,10-11H2,1H3,(H,22,28)(H,23,27)
InChIKeyZLGKZLFBUMFTHR-UHFFFAOYSA-N
XLogP4.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 838783
3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide
CID 742351
3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide
CID 742345
2-[[2-methyl-5-(thiophene-2-carbonylamino)phenyl]carbamoyl]benzoic acid
CID 1432969
3-(benzotriazol-1-yl)-N-(3-methoxyphenyl)propanamide
CID 863088
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide
CID 1138823
N-[2-[2-methyl-5-(thiophene-2-carbonylamino)anilino]-2-oxoethyl]furan-2-carboxamide
CID 23856004
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methylbenzamide
CID 1172897
N-(3-hydroxy-4-methylphenyl)thiophene-2-carboxamide
CID 64794383
N-(5-acetamido-2-methylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 55691997
3-(benzotriazol-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)propanamide
CID 855784

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide (CID 23800699) is N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide is Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)CCn1nnc2ccccc21.
What is the InChIKey of N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide?
The InChIKey is ZLGKZLFBUMFTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-14-8-9-15(22-21(28)19-7-4-12-29-19)13-17(14)23-20(27)10-11-26-18-6-3-2-5-16(18)24-25-26/h2-9,12-13H,10-11H2,1H3,(H,22,28)(H,23,27).
What are the key properties of N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide?
N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 23800699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).