[2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

C64H79F3N12O6S4 — CID 158259342

IUPAC[2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
SMILESC=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2ccc(F)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2cccc(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2ccccc2F)CC1
InChIInChI=1S/2C22H27FN4O2S.C20H25FN4O2S2/c1-16-13-25-21(14-24-16)26-8-9-27(20(15-26)18-4-3-5-19(23)12-18)22(28)17-6-10-30(2,29)11-7-17;1-16-13-25-21(14-24-16)26-9-10-27(20(15-26)18-5-3-4-6-19(18)23)22(28)17-7-11-30(2,29)12-8-17;1-14-11-23-19(12-22-14)24-7-8-25(16(13-24)17-3-4-18(21)28-17)20(26)15-5-9-29(2,27)10-6-15/h3-5,12-14,17,20H,2,6-11,15H2,1H3;3-6,13-14,17,20H,2,7-12,15H2,1H3;3-4,11-12,15-16H,2,5-10,13H2,1H3
InChIKeyGHRMFNFBDSYUMK-UHFFFAOYSA-N
MW1297.68 g/mol
LogP7.38
Rot. Bonds9

About [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

[2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 158259342) has the molecular formula C64H79F3N12O6S4 and a molecular weight of 1297.68 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
PubChem CID158259342
Molecular FormulaC64H79F3N12O6S4
Molecular Weight1297.68 g/mol
Exact Mass1296.51
IUPAC Name[2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
SMILESC=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2ccc(F)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2cccc(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2ccccc2F)CC1
InChIInChI=1S/2C22H27FN4O2S.C20H25FN4O2S2/c1-16-13-25-21(14-24-16)26-8-9-27(20(15-26)18-4-3-5-19(23)12-18)22(28)17-6-10-30(2,29)11-7-17;1-16-13-25-21(14-24-16)26-9-10-27(20(15-26)18-5-3-4-6-19(18)23)22(28)17-7-11-30(2,29)12-8-17;1-14-11-23-19(12-22-14)24-7-8-25(16(13-24)17-3-4-18(21)28-17)20(26)15-5-9-29(2,27)10-6-15/h3-5,12-14,17,20H,2,6-11,15H2,1H3;3-6,13-14,17,20H,2,7-12,15H2,1H3;3-4,11-12,15-16H,2,5-10,13H2,1H3
InChIKeyGHRMFNFBDSYUMK-UHFFFAOYSA-N
XLogP7.38
TPSA199.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.68
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The IUPAC name of [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 158259342) is [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.
What is the SMILES notation for [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The canonical SMILES for [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2ccc(F)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2cccc(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2ccccc2F)CC1.
What is the InChIKey of [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The InChIKey is GHRMFNFBDSYUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27FN4O2S.C20H25FN4O2S2/c1-16-13-25-21(14-24-16)26-8-9-27(20(15-26)18-4-3-5-19(23)12-18)22(28)17-6-10-30(2,29)11-7-17;1-16-13-25-21(14-24-16)26-9-10-27(20(15-26)18-5-3-4-6-19(18)23)22(28)17-7-11-30(2,29)12-8-17;1-14-11-23-19(12-22-14)24-7-8-25(16(13-24)17-3-4-18(21)28-17)20(26)15-5-9-29(2,27)10-6-15/h3-5,12-14,17,20H,2,6-11,15H2,1H3;3-6,13-14,17,20H,2,7-12,15H2,1H3;3-4,11-12,15-16H,2,5-10,13H2,1H3.
What are the key properties of [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
[2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 1297.68 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 158259342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).