N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide

C30H30F3N5O3S — CID 86596578

IUPACN-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESO=CNc1nc(CC(=O)N2CCN(c3ccc(NC(=O)C4=C(c5ccc(C(F)(F)F)cc5)CCCC4)cc3)CC2)cs1
InChIInChI=1S/C30H30F3N5O3S/c31-30(32,33)21-7-5-20(6-8-21)25-3-1-2-4-26(25)28(41)35-22-9-11-24(12-10-22)37-13-15-38(16-14-37)27(40)17-23-18-42-29(36-23)34-19-39/h5-12,18-19H,1-4,13-17H2,(H,35,41)(H,34,36,39)
InChIKeyNKJOUQPTENKJOW-UHFFFAOYSA-N
MW597.66 g/mol
LogP5.59
Rot. Bonds8

About N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide

N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (PubChem CID 86596578) has the molecular formula C30H30F3N5O3S and a molecular weight of 597.66 g/mol. Its IUPAC name is N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
PubChem CID86596578
Molecular FormulaC30H30F3N5O3S
Molecular Weight597.66 g/mol
Exact Mass597.20
IUPAC NameN-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESO=CNc1nc(CC(=O)N2CCN(c3ccc(NC(=O)C4=C(c5ccc(C(F)(F)F)cc5)CCCC4)cc3)CC2)cs1
InChIInChI=1S/C30H30F3N5O3S/c31-30(32,33)21-7-5-20(6-8-21)25-3-1-2-4-26(25)28(41)35-22-9-11-24(12-10-22)37-13-15-38(16-14-37)27(40)17-23-18-42-29(36-23)34-19-39/h5-12,18-19H,1-4,13-17H2,(H,35,41)(H,34,36,39)
InChIKeyNKJOUQPTENKJOW-UHFFFAOYSA-N
XLogP5.59
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 41159439
tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate
CID 91192579
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 30940520
4-chloro-N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide
CID 41160059
N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 41160012
1-[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
CID 41159447
4-methoxy-N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide
CID 41160062
N-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41160057
1-morpholin-4-yl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 18152175
N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 27548713
4-chloro-N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18567922
N-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 31566136

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The IUPAC name of N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (CID 86596578) is N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.
What is the SMILES notation for N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The canonical SMILES for N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is O=CNc1nc(CC(=O)N2CCN(c3ccc(NC(=O)C4=C(c5ccc(C(F)(F)F)cc5)CCCC4)cc3)CC2)cs1.
What is the InChIKey of N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The InChIKey is NKJOUQPTENKJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3S/c31-30(32,33)21-7-5-20(6-8-21)25-3-1-2-4-26(25)28(41)35-22-9-11-24(12-10-22)37-13-15-38(16-14-37)27(40)17-23-18-42-29(36-23)34-19-39/h5-12,18-19H,1-4,13-17H2,(H,35,41)(H,34,36,39).
What are the key properties of N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide has a molecular weight of 597.66 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 86596578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).