2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

C23H23F3N4OS — CID 117090012

IUPAC2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(-c3ncc(C(=O)NCc4cccc(C(F)(F)F)c4)s3)cc2)CC1
InChIInChI=1S/C23H23F3N4OS/c1-29-9-11-30(12-10-29)19-7-5-17(6-8-19)22-28-15-20(32-22)21(31)27-14-16-3-2-4-18(13-16)23(24,25)26/h2-8,13,15H,9-12,14H2,1H3,(H,27,31)
InChIKeySYDYAKFCXTVYNM-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.51
Rot. Bonds5

About 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 117090012) has the molecular formula C23H23F3N4OS and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID117090012
Molecular FormulaC23H23F3N4OS
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(-c3ncc(C(=O)NCc4cccc(C(F)(F)F)c4)s3)cc2)CC1
InChIInChI=1S/C23H23F3N4OS/c1-29-9-11-30(12-10-29)19-7-5-17(6-8-19)22-28-15-20(32-22)21(31)27-14-16-3-2-4-18(13-16)23(24,25)26/h2-8,13,15H,9-12,14H2,1H3,(H,27,31)
InChIKeySYDYAKFCXTVYNM-UHFFFAOYSA-N
XLogP4.51
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 117090012) is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is CN1CCN(c2ccc(-c3ncc(C(=O)NCc4cccc(C(F)(F)F)c4)s3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SYDYAKFCXTVYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4OS/c1-29-9-11-30(12-10-29)19-7-5-17(6-8-19)22-28-15-20(32-22)21(31)27-14-16-3-2-4-18(13-16)23(24,25)26/h2-8,13,15H,9-12,14H2,1H3,(H,27,31).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117090012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).