N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

C23H23N3O3S — CID 33027717

IUPACN-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C23H23N3O3S/c1-15(2)13-21(27)24-17-8-10-18(11-9-17)25-22(28)16-5-3-6-19(14-16)26-23(29)20-7-4-12-30-20/h3-12,14-15H,13H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyXOMSXVUBNGLZGK-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.24
Rot. Bonds7

About N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 33027717) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID33027717
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C23H23N3O3S/c1-15(2)13-21(27)24-17-8-10-18(11-9-17)25-22(28)16-5-3-6-19(14-16)26-23(29)20-7-4-12-30-20/h3-12,14-15H,13H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyXOMSXVUBNGLZGK-UHFFFAOYSA-N
XLogP5.24
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(3-methylbutanoylamino)benzoyl]amino]benzamide
CID 9325774
3-(2,2-dimethylpropanoylamino)-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 33037592
N-[3-[(4-ethylsulfonylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 18140938
3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid
CID 2232856
N-[3-(1-methoxypropan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 18161069
N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4653766
methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate
CID 17194141
N-[3-[(2-anilino-2-oxoethyl)-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55637692
N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide
CID 134001886
N-[4-(3-methylbutanoylamino)phenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 33026888
N-[3-[(3-propoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 34368537
N-[3-[(1-amino-2-methylpropan-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119524473

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 33027717) is N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is CC(C)CC(=O)Nc1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1.
What is the InChIKey of N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is XOMSXVUBNGLZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15(2)13-21(27)24-17-8-10-18(11-9-17)25-22(28)16-5-3-6-19(14-16)26-23(29)20-7-4-12-30-20/h3-12,14-15H,13H2,1-2H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 33027717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).