N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

C21H21F2N7O2S — CID 90329771

IUPACN-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cncc(C(=O)N3CCN(C)CC3)n2)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N7O2S/c1-12-18(19(31)25-13-3-4-14(22)15(23)9-13)20(33-28-12)27-17-11-24-10-16(26-17)21(32)30-7-5-29(2)6-8-30/h3-4,9-11H,5-8H2,1-2H3,(H,25,31)(H,26,27)
InChIKeyAWFANTHYHKCVJC-UHFFFAOYSA-N
MW473.51 g/mol
LogP2.90
Rot. Bonds5

About N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 90329771) has the molecular formula C21H21F2N7O2S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
PubChem CID90329771
Molecular FormulaC21H21F2N7O2S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC NameN-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cncc(C(=O)N3CCN(C)CC3)n2)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N7O2S/c1-12-18(19(31)25-13-3-4-14(22)15(23)9-13)20(33-28-12)27-17-11-24-10-16(26-17)21(32)30-7-5-29(2)6-8-30/h3-4,9-11H,5-8H2,1-2H3,(H,25,31)(H,26,27)
InChIKeyAWFANTHYHKCVJC-UHFFFAOYSA-N
XLogP2.90
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 90329771) is N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cncc(C(=O)N3CCN(C)CC3)n2)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The InChIKey is AWFANTHYHKCVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O2S/c1-12-18(19(31)25-13-3-4-14(22)15(23)9-13)20(33-28-12)27-17-11-24-10-16(26-17)21(32)30-7-5-29(2)6-8-30/h3-4,9-11H,5-8H2,1-2H3,(H,25,31)(H,26,27).
What are the key properties of N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-methyl-5-[[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 90329771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).