(1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C21H26F3N3O3S2 — CID 138726643

IUPAC(1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1CC=C(C2CN(c3ccc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)S1
InChIInChI=1S/C21H26F3N3O3S2/c1-14-2-4-18(31-14)17-13-26(19-5-3-16(12-25-19)21(22,23)24)8-9-27(17)20(28)15-6-10-32(29,30)11-7-15/h3-5,12,14-15,17H,2,6-11,13H2,1H3
InChIKeySHMKMVSDTDTWRL-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.35
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 138726643) has the molecular formula C21H26F3N3O3S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID138726643
Molecular FormulaC21H26F3N3O3S2
Molecular Weight489.59 g/mol
Exact Mass489.14
IUPAC Name(1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1CC=C(C2CN(c3ccc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)S1
InChIInChI=1S/C21H26F3N3O3S2/c1-14-2-4-18(31-14)17-13-26(19-5-3-16(12-25-19)21(22,23)24)8-9-27(17)20(28)15-6-10-32(29,30)11-7-15/h3-5,12,14-15,17H,2,6-11,13H2,1H3
InChIKeySHMKMVSDTDTWRL-UHFFFAOYSA-N
XLogP3.35
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 157403282
[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 159602952
[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 158135950
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 118013302
(2,6-dimethylmorpholin-4-yl)-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 17447797
4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
CID 90744981
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597
cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone
CID 154831085
N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 42913954
N,N,4-trimethyl-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]piperazine-2-carboxamide
CID 110086636
2,2-dimethyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 124760927
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 138726643) is (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC1CC=C(C2CN(c3ccc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)S1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is SHMKMVSDTDTWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S2/c1-14-2-4-18(31-14)17-13-26(19-5-3-16(12-25-19)21(22,23)24)8-9-27(17)20(28)15-6-10-32(29,30)11-7-15/h3-5,12,14-15,17H,2,6-11,13H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 489.59 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 138726643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).