N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide

C24H21F3N4O4S — CID 3724028

IUPACN-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CCC(c2nc(-c3ccccc3[N+](=O)[O-])cs2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N4O4S/c25-24(26,27)17-7-5-15(6-8-17)22(33)28-13-21(32)30-11-9-16(10-12-30)23-29-19(14-36-23)18-3-1-2-4-20(18)31(34)35/h1-8,14,16H,9-13H2,(H,28,33)
InChIKeyMWOSMMBLLOORDU-UHFFFAOYSA-N
MW518.52 g/mol
LogP4.87
Rot. Bonds6

About N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide

N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (PubChem CID 3724028) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
PubChem CID3724028
Molecular FormulaC24H21F3N4O4S
Molecular Weight518.52 g/mol
Exact Mass518.12
IUPAC NameN-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CCC(c2nc(-c3ccccc3[N+](=O)[O-])cs2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N4O4S/c25-24(26,27)17-7-5-15(6-8-17)22(33)28-13-21(32)30-11-9-16(10-12-30)23-29-19(14-36-23)18-3-1-2-4-20(18)31(34)35/h1-8,14,16H,9-13H2,(H,28,33)
InChIKeyMWOSMMBLLOORDU-UHFFFAOYSA-N
XLogP4.87
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 119376008
3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 3677901
1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 3874398
4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide
CID 119041016
methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 70908026
N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9295468
N-[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 59764809
N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 43044619
N-(2-pyrrolidin-1-ylethyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209026
[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone
CID 3771115
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 47802373

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (CID 3724028) is N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CCC(c2nc(-c3ccccc3[N+](=O)[O-])cs2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MWOSMMBLLOORDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c25-24(26,27)17-7-5-15(6-8-17)22(33)28-13-21(32)30-11-9-16(10-12-30)23-29-19(14-36-23)18-3-1-2-4-20(18)31(34)35/h1-8,14,16H,9-13H2,(H,28,33).
What are the key properties of N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 518.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3724028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).