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

C19H23ClN4O3S2 — CID 118013328

IUPAC[2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(Cl)s3)C2)cn1
InChIInChI=1S/C19H23ClN4O3S2/c1-13-10-22-18(11-21-13)23-6-7-24(15(12-23)16-2-3-17(20)28-16)19(25)14-4-8-29(26,27)9-5-14/h2-3,10-11,14-15H,4-9,12H2,1H3
InChIKeyXFSHIRPCXJTCQE-UHFFFAOYSA-N
MW455.01 g/mol
LogP2.71
Rot. Bonds3

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

[2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013328) has the molecular formula C19H23ClN4O3S2 and a molecular weight of 455.01 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013328
Molecular FormulaC19H23ClN4O3S2
Molecular Weight455.01 g/mol
Exact Mass454.09
IUPAC Name[2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(Cl)s3)C2)cn1
InChIInChI=1S/C19H23ClN4O3S2/c1-13-10-22-18(11-21-13)23-6-7-24(15(12-23)16-2-3-17(20)28-16)19(25)14-4-8-29(26,27)9-5-14/h2-3,10-11,14-15H,4-9,12H2,1H3
InChIKeyXFSHIRPCXJTCQE-UHFFFAOYSA-N
XLogP2.71
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-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

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013328) is [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is Cc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(Cl)s3)C2)cn1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is XFSHIRPCXJTCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S2/c1-13-10-22-18(11-21-13)23-6-7-24(15(12-23)16-2-3-17(20)28-16)19(25)14-4-8-29(26,27)9-5-14/h2-3,10-11,14-15H,4-9,12H2,1H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 455.01 g/mol, XLogP of 2.71, 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-methylpyrazin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).