1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one

C22H23F3N4O2S — CID 3236627

IUPAC1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one
SMILESO=C(CCCN1C(=O)CSc2ncccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N4O2S/c23-22(24,25)16-4-1-5-17(14-16)27-10-12-28(13-11-27)19(30)7-3-9-29-18-6-2-8-26-21(18)32-15-20(29)31/h1-2,4-6,8,14H,3,7,9-13,15H2
InChIKeyJPGDSKDQMJAVDA-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.67
Rot. Bonds5

About 1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one

1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one (PubChem CID 3236627) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one.

Molecular Properties

Compound Name1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one
PubChem CID3236627
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Name1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one
SMILESO=C(CCCN1C(=O)CSc2ncccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N4O2S/c23-22(24,25)16-4-1-5-17(14-16)27-10-12-28(13-11-27)19(30)7-3-9-29-18-6-2-8-26-21(18)32-15-20(29)31/h1-2,4-6,8,14H,3,7,9-13,15H2
InChIKeyJPGDSKDQMJAVDA-UHFFFAOYSA-N
XLogP3.67
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-6-[5-[[3-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]pyridin-3-yl]-3,4-dihydroquinolin-2-one
CID 78320231
N-[4-(diethylamino)-2-methylphenyl]-2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetamide
CID 5307179
1-[4-(4-benzylpiperazino)-4-oxobutyl]-1H-pyrido[2,3-b][1,4]thiazin-2(3H)-one
CID 5307854
2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(1-phenylbutan-2-yl)acetamide
CID 5308257
N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 16023066
1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethanone
CID 24758652
1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethanone
CID 24900573
US9181219, 1-(1,2,3,4-tetrahydroquinolin-1-yl)-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethan-1-one
CID 24900633
N-[3-(Benzylcarbamoyl)phenyl]-1H,2H,3H-pyrido[2,3-B][1,4]thiazine-1-carboxamide
CID 16023034
1-[4-(2,5-Dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
CID 155562471
N-[(4-fluorophenyl)methyl]-2-(1-methyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)acetamide
CID 53148510
2-(1-methyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 53148512

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one?
The IUPAC name of 1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one (CID 3236627) is 1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one.
What is the SMILES notation for 1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one?
The canonical SMILES for 1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one is O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one?
The InChIKey is JPGDSKDQMJAVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c23-22(24,25)16-4-1-5-17(14-16)27-10-12-28(13-11-27)19(30)7-3-9-29-18-6-2-8-26-21(18)32-15-20(29)31/h1-2,4-6,8,14H,3,7,9-13,15H2.
What are the key properties of 1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one?
1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one has a molecular weight of 464.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrido[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 3236627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).