N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide

C31H36F4N6O3S — CID 137377422

IUPACN-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)NC4CCCCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H36F4N6O3S/c1-17-13-41(14-18(2)40(17)4)26-12-23(32)20(25-16-45-30(38-25)29(44)36-19-8-6-5-7-9-19)10-24(26)37-28(43)21-15-39(3)27(42)11-22(21)31(33,34)35/h10-12,15-19H,5-9,13-14H2,1-4H3,(H,36,44)(H,37,43)/t17-,18+
InChIKeyBQSBVEONZMXQGE-HDICACEKSA-N
MW648.73 g/mol
LogP5.51
Rot. Bonds6

About N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide

N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 137377422) has the molecular formula C31H36F4N6O3S and a molecular weight of 648.73 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID137377422
Molecular FormulaC31H36F4N6O3S
Molecular Weight648.73 g/mol
Exact Mass648.25
IUPAC NameN-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)NC4CCCCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H36F4N6O3S/c1-17-13-41(14-18(2)40(17)4)26-12-23(32)20(25-16-45-30(38-25)29(44)36-19-8-6-5-7-9-19)10-24(26)37-28(43)21-15-39(3)27(42)11-22(21)31(33,34)35/h10-12,15-19H,5-9,13-14H2,1-4H3,(H,36,44)(H,37,43)/t17-,18+
InChIKeyBQSBVEONZMXQGE-HDICACEKSA-N
XLogP5.51
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]amino}-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 16313215
2-Phenyl-N-[2-(1-piperazinyl)phenyl]-4-thiazolecarboxamide
CID 25094945
2-[4-(dimethylamino)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095481
1-(2,6-Diethylphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one
CID 121439609
US11319299, Example 532
CID 164608130
2-[(3,4-difluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 145976855
US11319299, Example 524
CID 137376801
US11319299, Example 527
CID 137376940
US11319299, Example 523
CID 137377226
US11319299, Example 526
CID 137377292
US11319299, Example 741
CID 137377529
US11319299, Example 749
CID 138541744

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide (CID 137377422) is N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)NC4CCCCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is BQSBVEONZMXQGE-HDICACEKSA-N. The full InChI is InChI=1S/C31H36F4N6O3S/c1-17-13-41(14-18(2)40(17)4)26-12-23(32)20(25-16-45-30(38-25)29(44)36-19-8-6-5-7-9-19)10-24(26)37-28(43)21-15-39(3)27(42)11-22(21)31(33,34)35/h10-12,15-19H,5-9,13-14H2,1-4H3,(H,36,44)(H,37,43)/t17-,18+.
What are the key properties of N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 648.73 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 137377422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).