2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide

C21H17N5O2S — CID 56507407

IUPAC2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1ccn(-c2ccc(NC(=O)c3csc(Cc4ccccc4)n3)cc2)n1
InChIInChI=1S/C21H17N5O2S/c22-20(27)17-10-11-26(25-17)16-8-6-15(7-9-16)23-21(28)18-13-29-19(24-18)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,22,27)(H,23,28)
InChIKeyCGBHNGBSCIYFOU-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.27
Rot. Bonds6

About 2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide

2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 56507407) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID56507407
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1ccn(-c2ccc(NC(=O)c3csc(Cc4ccccc4)n3)cc2)n1
InChIInChI=1S/C21H17N5O2S/c22-20(27)17-10-11-26(25-17)16-8-6-15(7-9-16)23-21(28)18-13-29-19(24-18)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,22,27)(H,23,28)
InChIKeyCGBHNGBSCIYFOU-UHFFFAOYSA-N
XLogP3.27
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 56507407) is 2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide is NC(=O)c1ccn(-c2ccc(NC(=O)c3csc(Cc4ccccc4)n3)cc2)n1.
What is the InChIKey of 2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CGBHNGBSCIYFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c22-20(27)17-10-11-26(25-17)16-8-6-15(7-9-16)23-21(28)18-13-29-19(24-18)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,22,27)(H,23,28).
What are the key properties of 2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56507407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).