2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

About 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 71233954) has the molecular formula C31H35F3N6O3S and a molecular weight of 628.72 g/mol. Its IUPAC name is 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name	2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID	71233954
Molecular Formula	C31H35F3N6O3S
Molecular Weight	628.72 g/mol
Exact Mass	628.24
IUPAC Name	2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILES	Cc1nc(C(F)(F)F)c(C(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCN(c3ccccc3C)CC2)s1
InChI	InChI=1S/C31H35F3N6O3S/c1-20-7-3-4-8-24(20)38-15-17-39(18-16-38)25-11-10-22(29(42)35-12-6-14-40-13-5-9-26(40)41)19-23(25)37-30(43)27-28(31(32,33)34)36-21(2)44-27/h3-4,7-8,10-11,19H,5-6,9,12-18H2,1-2H3,(H,35,42)(H,37,43)
InChIKey	WUZXDFAPVTXJHL-UHFFFAOYSA-N
XLogP	5.10
TPSA	97.88 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 71233954) is 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCN(c3ccccc3C)CC2)s1.

What is the InChIKey of 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is WUZXDFAPVTXJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O3S/c1-20-7-3-4-8-24(20)38-15-17-39(18-16-38)25-11-10-22(29(42)35-12-6-14-40-13-5-9-26(40)41)19-23(25)37-30(43)27-28(31(32,33)34)36-21(2)44-27/h3-4,7-8,10-11,19H,5-6,9,12-18H2,1-2H3,(H,35,42)(H,37,43).

What are the key properties of 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 628.72 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71233954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).