N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide

C21H27F3N4OS — CID 56665856

IUPACN-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1
InChIInChI=1S/C21H27F3N4OS/c1-20(2,3)27-19(29)28-10-8-16(9-11-28)26-18(17-12-25-13-30-17)14-4-6-15(7-5-14)21(22,23)24/h4-7,12-13,16,18,26H,8-11H2,1-3H3,(H,27,29)
InChIKeyRWLCLXAQTRDYMN-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.81
Rot. Bonds4

About N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide

N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide (PubChem CID 56665856) has the molecular formula C21H27F3N4OS and a molecular weight of 440.54 g/mol. Its IUPAC name is N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide
PubChem CID56665856
Molecular FormulaC21H27F3N4OS
Molecular Weight440.54 g/mol
Exact Mass440.19
IUPAC NameN-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1
InChIInChI=1S/C21H27F3N4OS/c1-20(2,3)27-19(29)28-10-8-16(9-11-28)26-18(17-12-25-13-30-17)14-4-6-15(7-5-14)21(22,23)24/h4-7,12-13,16,18,26H,8-11H2,1-3H3,(H,27,29)
InChIKeyRWLCLXAQTRDYMN-UHFFFAOYSA-N
XLogP4.81
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134142518
US10195201, Example 1
CID 138403691
N-[4-methyl-1-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]acetamide
CID 134804929
N-[1-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4-methylpiperidin-4-yl]acetamide
CID 134809825
2,2-Dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one
CID 56668899
Tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56669187
Phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
CID 56682654
1-((2-acetamidothiazol-5-yl)methyl)-N-(1-(p-tol yl)ethyl)piperidine-4-carboxamide
CID 163368447
(2R)-4-benzyl-2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboxamide
CID 56787681
4-benzyl-2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboxamide
CID 72008260
1-[(4-Cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
CID 84586255
1-[2-(3,5-Dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 75422040

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide (CID 56665856) is N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide is CC(C)(C)NC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1.
What is the InChIKey of N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide?
The InChIKey is RWLCLXAQTRDYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4OS/c1-20(2,3)27-19(29)28-10-8-16(9-11-28)26-18(17-12-25-13-30-17)14-4-6-15(7-5-14)21(22,23)24/h4-7,12-13,16,18,26H,8-11H2,1-3H3,(H,27,29).
What are the key properties of N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide?
N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 56665856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).