3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one

C16H19F3N4O2S — CID 71798108

IUPAC3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)N1
InChIInChI=1S/C16H19F3N4O2S/c17-16(18,19)11-1-2-13(20-9-11)22-4-6-23(7-5-22)15(25)12-10-26-8-3-14(24)21-12/h1-2,9,12H,3-8,10H2,(H,21,24)
InChIKeyPYJLYHGOGOPPDY-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.37
Rot. Bonds2

About 3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one

3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one (PubChem CID 71798108) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one
PubChem CID71798108
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC Name3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)N1
InChIInChI=1S/C16H19F3N4O2S/c17-16(18,19)11-1-2-13(20-9-11)22-4-6-23(7-5-22)15(25)12-10-26-8-3-14(24)21-12/h1-2,9,12H,3-8,10H2,(H,21,24)
InChIKeyPYJLYHGOGOPPDY-UHFFFAOYSA-N
XLogP1.37
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-methylpyridin-2-yl)amino]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5(6H)-one
CID 4915964
N-tert-butyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarboxamide
CID 2741632
N-(tert-butyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
CID 2815719
6-(pyridin-2-ylamino)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5(6H)-one
CID 3244383
3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-{2-oxo-2-[4-(4-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-ethyl}-propionamide
CID 10230030
1-{2-[2-(5-Trifluoromethyl-pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11056962
1-{2-[2-(3-Trifluoromethyl-pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11727562
3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-{2-oxo-2-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-ethyl}-propionamide
CID 44338073
3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-propionamide
CID 44338198
thiazolidin-3-yl((2S,4S)-4-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44439350
cis-(3,3-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565871
(2S,4S)-4-fluoro-1-(2-(1-(5-(trifluoromethyl)pyridin-2-yl)piperidin-4-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44567750

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The IUPAC name of 3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one (CID 71798108) is 3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one.
What is the SMILES notation for 3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The canonical SMILES for 3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one is O=C1CCSCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)N1.
What is the InChIKey of 3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The InChIKey is PYJLYHGOGOPPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2S/c17-16(18,19)11-1-2-13(20-9-11)22-4-6-23(7-5-22)15(25)12-10-26-8-3-14(24)21-12/h1-2,9,12H,3-8,10H2,(H,21,24).
What are the key properties of 3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one?
3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one has a molecular weight of 388.42 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1,4-thiazepan-5-one is sourced from PubChem (CID 71798108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).