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

C29H28F3N7O2S — CID 11498042

IUPACN-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccccn2)s1
InChIInChI=1S/C29H28F3N7O2S/c1-18-5-6-19(14-23(18)37-27(41)24-16-35-28(42-24)38-25-4-2-3-9-34-25)26(40)36-21-8-7-20(22(15-21)29(30,31)32)17-39-12-10-33-11-13-39/h2-9,14-16,33H,10-13,17H2,1H3,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyLEWNLSZXIGPZLR-UHFFFAOYSA-N
MW595.65 g/mol
LogP5.52
Rot. Bonds8

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

N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide (PubChem CID 11498042) has the molecular formula C29H28F3N7O2S and a molecular weight of 595.65 g/mol. Its IUPAC name is N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
PubChem CID11498042
Molecular FormulaC29H28F3N7O2S
Molecular Weight595.65 g/mol
Exact Mass595.20
IUPAC NameN-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccccn2)s1
InChIInChI=1S/C29H28F3N7O2S/c1-18-5-6-19(14-23(18)37-27(41)24-16-35-28(42-24)38-25-4-2-3-9-34-25)26(40)36-21-8-7-20(22(15-21)29(30,31)32)17-39-12-10-33-11-13-39/h2-9,14-16,33H,10-13,17H2,1H3,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyLEWNLSZXIGPZLR-UHFFFAOYSA-N
XLogP5.52
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide (CID 11498042) is N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccccn2)s1.
What is the InChIKey of N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is LEWNLSZXIGPZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2S/c1-18-5-6-19(14-23(18)37-27(41)24-16-35-28(42-24)38-25-4-2-3-9-34-25)26(40)36-21-8-7-20(22(15-21)29(30,31)32)17-39-12-10-33-11-13-39/h2-9,14-16,33H,10-13,17H2,1H3,(H,36,40)(H,37,41)(H,34,35,38).
What are the key properties of N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 595.65 g/mol, XLogP of 5.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11498042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).