N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide

C31H32F3N7O2S — CID 11498210

IUPACN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc(Nc5ccccn5)s4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H32F3N7O2S/c1-3-40-12-14-41(15-13-40)19-22-9-10-23(17-24(22)31(32,33)34)37-28(42)21-8-7-20(2)25(16-21)38-29(43)26-18-36-30(44-26)39-27-6-4-5-11-35-27/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39)
InChIKeyILOIODVVZSQFMJ-UHFFFAOYSA-N
MW623.71 g/mol
LogP6.25
Rot. Bonds9

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide (PubChem CID 11498210) has the molecular formula C31H32F3N7O2S and a molecular weight of 623.71 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
PubChem CID11498210
Molecular FormulaC31H32F3N7O2S
Molecular Weight623.71 g/mol
Exact Mass623.23
IUPAC NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc(Nc5ccccn5)s4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H32F3N7O2S/c1-3-40-12-14-41(15-13-40)19-22-9-10-23(17-24(22)31(32,33)34)37-28(42)21-8-7-20(2)25(16-21)38-29(43)26-18-36-30(44-26)39-27-6-4-5-11-35-27/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39)
InChIKeyILOIODVVZSQFMJ-UHFFFAOYSA-N
XLogP6.25
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide (CID 11498210) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc(Nc5ccccn5)s4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is ILOIODVVZSQFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O2S/c1-3-40-12-14-41(15-13-40)19-22-9-10-23(17-24(22)31(32,33)34)37-28(42)21-8-7-20(2)25(16-21)38-29(43)26-18-36-30(44-26)39-27-6-4-5-11-35-27/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39).
What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 623.71 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11498210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).