5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide

C23H22N6O2S — CID 159119702

IUPAC5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1csc(-n2nc(-c3ccc(CNC(=O)c4ccccc4C)cc3)c(C(N)=O)c2N)n1
InChIInChI=1S/C23H22N6O2S/c1-13-5-3-4-6-17(13)22(31)26-11-15-7-9-16(10-8-15)19-18(21(25)30)20(24)29(28-19)23-27-14(2)12-32-23/h3-10,12H,11,24H2,1-2H3,(H2,25,30)(H,26,31)
InChIKeySZFULXOJIXUNCT-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.22
Rot. Bonds6

About 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide

5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 159119702) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID159119702
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1csc(-n2nc(-c3ccc(CNC(=O)c4ccccc4C)cc3)c(C(N)=O)c2N)n1
InChIInChI=1S/C23H22N6O2S/c1-13-5-3-4-6-17(13)22(31)26-11-15-7-9-16(10-8-15)19-18(21(25)30)20(24)29(28-19)23-27-14(2)12-32-23/h3-10,12H,11,24H2,1-2H3,(H2,25,30)(H,26,31)
InChIKeySZFULXOJIXUNCT-UHFFFAOYSA-N
XLogP3.22
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 159119702) is 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide is Cc1csc(-n2nc(-c3ccc(CNC(=O)c4ccccc4C)cc3)c(C(N)=O)c2N)n1.
What is the InChIKey of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is SZFULXOJIXUNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-13-5-3-4-6-17(13)22(31)26-11-15-7-9-16(10-8-15)19-18(21(25)30)20(24)29(28-19)23-27-14(2)12-32-23/h3-10,12H,11,24H2,1-2H3,(H2,25,30)(H,26,31).
What are the key properties of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 159119702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).