N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C21H20F3N3O2S — CID 3824098

IUPACN-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESC#CCN(C)C(=O)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C21H20F3N3O2S/c1-3-10-26(2)20(29)17-13-30-18(25-17)14-8-11-27(12-9-14)19(28)15-6-4-5-7-16(15)21(22,23)24/h1,4-7,13-14H,8-12H2,2H3
InChIKeyJCDSIDSNIDHCAL-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.89
Rot. Bonds4

About N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3824098) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3824098
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC NameN-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESC#CCN(C)C(=O)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C21H20F3N3O2S/c1-3-10-26(2)20(29)17-13-30-18(25-17)14-8-11-27(12-9-14)19(28)15-6-4-5-7-16(15)21(22,23)24/h1,4-7,13-14H,8-12H2,2H3
InChIKeyJCDSIDSNIDHCAL-UHFFFAOYSA-N
XLogP3.89
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-ethyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4584974
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-methyl-N-prop-2-ynyl-1,3-thiazole-4-carboxamide
CID 3499057
N-(3,3-diphenylpropyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3755464
[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 3715646
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5100531
N-(4-methyl-1,3-oxazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 74228486
ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3760095
N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3350550
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3807473
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-methyl-N-prop-2-ynyl-1,3-thiazole-4-carboxamide
CID 3866975
N-methyl-N-propan-2-yl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208917
methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 3839268

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3824098) is N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is C#CCN(C)C(=O)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is JCDSIDSNIDHCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-3-10-26(2)20(29)17-13-30-18(25-17)14-8-11-27(12-9-14)19(28)15-6-4-5-7-16(15)21(22,23)24/h1,4-7,13-14H,8-12H2,2H3.
What are the key properties of N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3824098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).