N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

C24H21N7OS — CID 118284929

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
SMILESCc1cc(C)n(-c2ccccc2NC(=O)c2c(C)nsc2Nc2cnc3ccccc3n2)n1
InChIInChI=1S/C24H21N7OS/c1-14-12-15(2)31(29-14)20-11-7-6-10-19(20)27-23(32)22-16(3)30-33-24(22)28-21-13-25-17-8-4-5-9-18(17)26-21/h4-13H,1-3H3,(H,26,28)(H,27,32)
InChIKeyPNJOKQPRVMILNY-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.19
Rot. Bonds5

About N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (PubChem CID 118284929) has the molecular formula C24H21N7OS and a molecular weight of 455.55 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
PubChem CID118284929
Molecular FormulaC24H21N7OS
Molecular Weight455.55 g/mol
Exact Mass455.15
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
SMILESCc1cc(C)n(-c2ccccc2NC(=O)c2c(C)nsc2Nc2cnc3ccccc3n2)n1
InChIInChI=1S/C24H21N7OS/c1-14-12-15(2)31(29-14)20-11-7-6-10-19(20)27-23(32)22-16(3)30-33-24(22)28-21-13-25-17-8-4-5-9-18(17)26-21/h4-13H,1-3H3,(H,26,28)(H,27,32)
InChIKeyPNJOKQPRVMILNY-UHFFFAOYSA-N
XLogP5.19
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (CID 118284929) is N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is Cc1cc(C)n(-c2ccccc2NC(=O)c2c(C)nsc2Nc2cnc3ccccc3n2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is PNJOKQPRVMILNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7OS/c1-14-12-15(2)31(29-14)20-11-7-6-10-19(20)27-23(32)22-16(3)30-33-24(22)28-21-13-25-17-8-4-5-9-18(17)26-21/h4-13H,1-3H3,(H,26,28)(H,27,32).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 455.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118284929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).