[2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

C20H22ClF3N4O2S2 — CID 147261848

IUPAC[2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
SMILESC=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2ccc(Cl)s2)CC1
InChIInChI=1S/C20H22ClF3N4O2S2/c1-32(30)8-4-13(5-9-32)18(29)28-7-6-27(12-15(28)16-2-3-17(21)31-16)14-10-25-19(26-11-14)20(22,23)24/h2-3,10-11,13,15H,1,4-9,12H2
InChIKeyCOSHQZZDSDYOMO-UHFFFAOYSA-N
MW507.00 g/mol
LogP3.73
Rot. Bonds3

About [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

[2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 147261848) has the molecular formula C20H22ClF3N4O2S2 and a molecular weight of 507.00 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
PubChem CID147261848
Molecular FormulaC20H22ClF3N4O2S2
Molecular Weight507.00 g/mol
Exact Mass506.08
IUPAC Name[2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
SMILESC=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2ccc(Cl)s2)CC1
InChIInChI=1S/C20H22ClF3N4O2S2/c1-32(30)8-4-13(5-9-32)18(29)28-7-6-27(12-15(28)16-2-3-17(21)31-16)14-10-25-19(26-11-14)20(22,23)24/h2-3,10-11,13,15H,1,4-9,12H2
InChIKeyCOSHQZZDSDYOMO-UHFFFAOYSA-N
XLogP3.73
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.00
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-Chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013304
[2-(5-Chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013310
(1,1-Dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013321
[(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013322
(1,1-Dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 118013325
(1,1-Dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone
CID 118013327
[2-(5-Chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013328
[(2S)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013331
[2-(5-Chlorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013342
[2-(5-Chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013359
[2-(5-Cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013382
(1,1-Dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 118013389

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 147261848) is [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2ccc(Cl)s2)CC1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The InChIKey is COSHQZZDSDYOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2S2/c1-32(30)8-4-13(5-9-32)18(29)28-7-6-27(12-15(28)16-2-3-17(21)31-16)14-10-25-19(26-11-14)20(22,23)24/h2-3,10-11,13,15H,1,4-9,12H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
[2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 507.00 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 147261848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).