4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide

C28H26F3N7O2S — CID 155528057

IUPAC4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(F)(F)F)cn5)c4)sc3C(N)=O)cc2)CC1
InChIInChI=1S/C28H26F3N7O2S/c1-37-11-13-38(14-12-37)21-8-6-19(7-9-21)34-25-23(24(32)39)41-27(36-25)17-3-2-4-20(15-17)35-26(40)22-10-5-18(16-33-22)28(29,30)31/h2-10,15-16,34H,11-14H2,1H3,(H2,32,39)(H,35,40)
InChIKeyYERWXCGHNKYZFP-UHFFFAOYSA-N
MW581.62 g/mol
LogP5.07
Rot. Bonds7

About 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide

4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 155528057) has the molecular formula C28H26F3N7O2S and a molecular weight of 581.62 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID155528057
Molecular FormulaC28H26F3N7O2S
Molecular Weight581.62 g/mol
Exact Mass581.18
IUPAC Name4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(F)(F)F)cn5)c4)sc3C(N)=O)cc2)CC1
InChIInChI=1S/C28H26F3N7O2S/c1-37-11-13-38(14-12-37)21-8-6-19(7-9-21)34-25-23(24(32)39)41-27(36-25)17-3-2-4-20(15-17)35-26(40)22-10-5-18(16-33-22)28(29,30)31/h2-10,15-16,34H,11-14H2,1H3,(H2,32,39)(H,35,40)
InChIKeyYERWXCGHNKYZFP-UHFFFAOYSA-N
XLogP5.07
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide (CID 155528057) is 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide is CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(F)(F)F)cn5)c4)sc3C(N)=O)cc2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is YERWXCGHNKYZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2S/c1-37-11-13-38(14-12-37)21-8-6-19(7-9-21)34-25-23(24(32)39)41-27(36-25)17-3-2-4-20(15-17)35-26(40)22-10-5-18(16-33-22)28(29,30)31/h2-10,15-16,34H,11-14H2,1H3,(H2,32,39)(H,35,40).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 581.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155528057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).