4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide

C25H18ClN5OS — CID 118392853

IUPAC4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide
SMILESCc1csc(-c2cc(C(=O)Nc3cc(-c4ccncc4)nn3-c3ccccc3)ccc2Cl)n1
InChIInChI=1S/C25H18ClN5OS/c1-16-15-33-25(28-16)20-13-18(7-8-21(20)26)24(32)29-23-14-22(17-9-11-27-12-10-17)30-31(23)19-5-3-2-4-6-19/h2-15H,1H3,(H,29,32)
InChIKeyNPFFCYOZKMNNKP-UHFFFAOYSA-N
MW471.97 g/mol
LogP6.27
Rot. Bonds5

About 4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide

4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide (PubChem CID 118392853) has the molecular formula C25H18ClN5OS and a molecular weight of 471.97 g/mol. Its IUPAC name is 4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide
PubChem CID118392853
Molecular FormulaC25H18ClN5OS
Molecular Weight471.97 g/mol
Exact Mass471.09
IUPAC Name4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide
SMILESCc1csc(-c2cc(C(=O)Nc3cc(-c4ccncc4)nn3-c3ccccc3)ccc2Cl)n1
InChIInChI=1S/C25H18ClN5OS/c1-16-15-33-25(28-16)20-13-18(7-8-21(20)26)24(32)29-23-14-22(17-9-11-27-12-10-17)30-31(23)19-5-3-2-4-6-19/h2-15H,1H3,(H,29,32)
InChIKeyNPFFCYOZKMNNKP-UHFFFAOYSA-N
XLogP6.27
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide?
The IUPAC name of 4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide (CID 118392853) is 4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide.
What is the SMILES notation for 4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide?
The canonical SMILES for 4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide is Cc1csc(-c2cc(C(=O)Nc3cc(-c4ccncc4)nn3-c3ccccc3)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide?
The InChIKey is NPFFCYOZKMNNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5OS/c1-16-15-33-25(28-16)20-13-18(7-8-21(20)26)24(32)29-23-14-22(17-9-11-27-12-10-17)30-31(23)19-5-3-2-4-6-19/h2-15H,1H3,(H,29,32).
What are the key properties of 4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide?
4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide has a molecular weight of 471.97 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-methyl-1,3-thiazol-2-yl)-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide is sourced from PubChem (CID 118392853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).