N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide

C23H22N4O2S — CID 78853392

IUPACN-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide
SMILESCC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C23H22N4O2S/c1-16(2)27(15-18-10-8-17(14-24)9-11-18)22(28)20-12-13-21(30-20)26-23(29)25-19-6-4-3-5-7-19/h3-13,16H,15H2,1-2H3,(H2,25,26,29)
InChIKeyDYGFOIZDUAHKJR-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.31
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide

N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide (PubChem CID 78853392) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide
PubChem CID78853392
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide
SMILESCC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C23H22N4O2S/c1-16(2)27(15-18-10-8-17(14-24)9-11-18)22(28)20-12-13-21(30-20)26-23(29)25-19-6-4-3-5-7-19/h3-13,16H,15H2,1-2H3,(H2,25,26,29)
InChIKeyDYGFOIZDUAHKJR-UHFFFAOYSA-N
XLogP5.31
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-benzyl-1-N-(4-cyanophenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109056164
N-methyl-N-(3-methylbutyl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 86927392
N-(1-aminopropan-2-yl)-N-methyl-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 119582974
1-N'-benzyl-1-N-(4-cyanophenyl)-1-N'-propan-2-ylcyclopropane-1,1-dicarboxamide
CID 108979621
2-N-[(4-cyanophenyl)methyl]-2-N-propan-2-ylthiophene-2,4-dicarboxamide
CID 86866343
N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
CID 55586552
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78850259
5-acetamido-N-(2-hydroxyethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 43572932
5-(phenylcarbamoylamino)-N-(1-phenylethyl)thiophene-2-carboxamide
CID 78846553
N-[(4-cyanophenyl)methyl]-N'-phenyloxamide
CID 166188116
N-(2-phenoxyethyl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78846484
(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887027

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide (CID 78853392) is N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide is CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccc(NC(=O)Nc2ccccc2)s1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide?
The InChIKey is DYGFOIZDUAHKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-16(2)27(15-18-10-8-17(14-24)9-11-18)22(28)20-12-13-21(30-20)26-23(29)25-19-6-4-3-5-7-19/h3-13,16H,15H2,1-2H3,(H2,25,26,29).
What are the key properties of N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide?
N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 78853392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).