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

C20H23F3N4O3S2 — CID 118013253

IUPAC(1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1cnc(C2CN(c3ccc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C20H23F3N4O3S2/c1-13-10-25-18(31-13)16-12-26(17-3-2-15(11-24-17)20(21,22)23)6-7-27(16)19(28)14-4-8-32(29,30)9-5-14/h2-3,10-11,14,16H,4-9,12H2,1H3
InChIKeyYBTJOTKCDWXHNX-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.08
Rot. Bonds3

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

(1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 118013253) has the molecular formula C20H23F3N4O3S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID118013253
Molecular FormulaC20H23F3N4O3S2
Molecular Weight488.56 g/mol
Exact Mass488.12
IUPAC Name(1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1cnc(C2CN(c3ccc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C20H23F3N4O3S2/c1-13-10-25-18(31-13)16-12-26(17-3-2-15(11-24-17)20(21,22)23)6-7-27(16)19(28)14-4-8-32(29,30)9-5-14/h2-3,10-11,14,16H,4-9,12H2,1H3
InChIKeyYBTJOTKCDWXHNX-UHFFFAOYSA-N
XLogP3.08
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-Benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 162673304
[1-[5-(1,3-Thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487694
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
CID 139269528
4-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
CID 162658118
[2-(2,3-Difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013247
[2-(2,3-Difluorophenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013250
[2-(3,4-Difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013251
(1,1-Dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
CID 118013256
[2-(2,3-Difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013259
[2-(3,4-Difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013261
[2-(2,4-Difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013263
(1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
CID 118013267

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 118013253) is (1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1cnc(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-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is YBTJOTKCDWXHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S2/c1-13-10-25-18(31-13)16-12-26(17-3-2-15(11-24-17)20(21,22)23)6-7-27(16)19(28)14-4-8-32(29,30)9-5-14/h2-3,10-11,14,16H,4-9,12H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 488.56 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).