5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide

C23H21N5O2S — CID 112815001

IUPAC5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)NCc2ccc(Cn3cccn3)cc2)s1
InChIInChI=1S/C23H21N5O2S/c29-22(24-15-17-7-9-18(10-8-17)16-28-14-4-13-25-28)20-11-12-21(31-20)27-23(30)26-19-5-2-1-3-6-19/h1-14H,15-16H2,(H,24,29)(H2,26,27,30)
InChIKeyWRSRBHVBFSPIJU-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.57
Rot. Bonds7

About 5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide

5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 112815001) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID112815001
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)NCc2ccc(Cn3cccn3)cc2)s1
InChIInChI=1S/C23H21N5O2S/c29-22(24-15-17-7-9-18(10-8-17)16-28-14-4-13-25-28)20-11-12-21(31-20)27-23(30)26-19-5-2-1-3-6-19/h1-14H,15-16H2,(H,24,29)(H2,26,27,30)
InChIKeyWRSRBHVBFSPIJU-UHFFFAOYSA-N
XLogP4.57
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(phenylcarbamoylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 78861256
5-(phenylcarbamoylamino)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 86921803
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78850259
N-[(3-methylphenyl)methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849550
5-(phenylcarbamoylamino)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]thiophene-2-carboxamide
CID 78890544
1-(4-propylphenyl)-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 112824919
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78890714
N-(1-benzylpiperidin-4-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78850266
N-[4-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 47254879
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267
5-(phenylcarbamoylamino)-N-[(1-phenylcyclopropyl)methyl]thiophene-2-carboxamide
CID 78849767
N-(2-phenoxyethyl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78846484

Frequently Asked Questions

What is the IUPAC name of 5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide (CID 112815001) is 5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(Nc1ccccc1)Nc1ccc(C(=O)NCc2ccc(Cn3cccn3)cc2)s1.
What is the InChIKey of 5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is WRSRBHVBFSPIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c29-22(24-15-17-7-9-18(10-8-17)16-28-14-4-13-25-28)20-11-12-21(31-20)27-23(30)26-19-5-2-1-3-6-19/h1-14H,15-16H2,(H,24,29)(H2,26,27,30).
What are the key properties of 5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide?
5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylcarbamoylamino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 112815001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).