N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide

C26H27F3N4O2S — CID 50924128

IUPACN-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1
InChIInChI=1S/C26H27F3N4O2S/c1-30-23(34)22-16-31-24(36-22)32-12-9-25(10-13-32)11-14-33(20-7-2-3-8-21(20)35-25)17-18-5-4-6-19(15-18)26(27,28)29/h2-8,15-16H,9-14,17H2,1H3,(H,30,34)
InChIKeyOUNPQMQMRCEGEN-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.35
Rot. Bonds4

About N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide

N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide (PubChem CID 50924128) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide
PubChem CID50924128
Molecular FormulaC26H27F3N4O2S
Molecular Weight516.59 g/mol
Exact Mass516.18
IUPAC NameN-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1
InChIInChI=1S/C26H27F3N4O2S/c1-30-23(34)22-16-31-24(36-22)32-12-9-25(10-13-32)11-14-33(20-7-2-3-8-21(20)35-25)17-18-5-4-6-19(15-18)26(27,28)29/h2-8,15-16H,9-14,17H2,1H3,(H,30,34)
InChIKeyOUNPQMQMRCEGEN-UHFFFAOYSA-N
XLogP5.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[[3-(Trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonitrile
CID 50924443
2-(5-(3-(trifluoromethyl)benzyl)-4,5-dihydro-3H-spiro[benzo[b][1,4]oxazepine-2,4'-piperidine]-1'-yl)thiazole-5-carboxylic Acid
CID 50924127
N-(2-cyclopropylethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide
CID 50924131
2-[5-[[3-(Trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide
CID 50924283
2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 71521515
US20240000767, Example 97
CID 156735120
N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117090117
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117090322
Methyl 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate
CID 49850049
N-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 57659055
4-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
CID 89011952
2-[10-[[3-(Trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid
CID 123471584

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide (CID 50924128) is N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1.
What is the InChIKey of N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is OUNPQMQMRCEGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-30-23(34)22-16-31-24(36-22)32-12-9-25(10-13-32)11-14-33(20-7-2-3-8-21(20)35-25)17-18-5-4-6-19(15-18)26(27,28)29/h2-8,15-16H,9-14,17H2,1H3,(H,30,34).
What are the key properties of N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide?
N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 50924128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).