[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C19H20ClF3N4O3S2 — CID 118013359

IUPAC[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)CC1c1ccc(Cl)s1
InChIInChI=1S/C19H20ClF3N4O3S2/c20-16-2-1-14(31-16)13-11-26(17-10-24-15(9-25-17)19(21,22)23)5-6-27(13)18(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12-13H,3-8,11H2
InChIKeyJSJMLRWZDZXJHN-UHFFFAOYSA-N
MW508.98 g/mol
LogP3.42
Rot. Bonds3

About [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013359) has the molecular formula C19H20ClF3N4O3S2 and a molecular weight of 508.98 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013359
Molecular FormulaC19H20ClF3N4O3S2
Molecular Weight508.98 g/mol
Exact Mass508.06
IUPAC Name[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)CC1c1ccc(Cl)s1
InChIInChI=1S/C19H20ClF3N4O3S2/c20-16-2-1-14(31-16)13-11-26(17-10-24-15(9-25-17)19(21,22)23)5-6-27(13)18(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12-13H,3-8,11H2
InChIKeyJSJMLRWZDZXJHN-UHFFFAOYSA-N
XLogP3.42
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013359) is [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)CC1c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is JSJMLRWZDZXJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O3S2/c20-16-2-1-14(31-16)13-11-26(17-10-24-15(9-25-17)19(21,22)23)5-6-27(13)18(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12-13H,3-8,11H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 508.98 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).