[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

C23H28FN3O2S — CID 159072296

IUPAC[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
SMILESC=S1(=O)CCC(C(=O)N2CCN(c3ccc(C)nc3)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C23H28FN3O2S/c1-17-6-7-21(15-25-17)26-10-11-27(22(16-26)19-4-3-5-20(24)14-19)23(28)18-8-12-30(2,29)13-9-18/h3-7,14-15,18,22H,2,8-13,16H2,1H3
InChIKeyKRHWGRSCGIEDKC-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.05
Rot. Bonds3

About [2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 159072296) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
PubChem CID159072296
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
SMILESC=S1(=O)CCC(C(=O)N2CCN(c3ccc(C)nc3)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C23H28FN3O2S/c1-17-6-7-21(15-25-17)26-10-11-27(22(16-26)19-4-3-5-20(24)14-19)23(28)18-8-12-30(2,29)13-9-18/h3-7,14-15,18,22H,2,8-13,16H2,1H3
InChIKeyKRHWGRSCGIEDKC-UHFFFAOYSA-N
XLogP3.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The IUPAC name of [2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 159072296) is [2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.
What is the SMILES notation for [2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The canonical SMILES for [2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3ccc(C)nc3)CC2c2cccc(F)c2)CC1.
What is the InChIKey of [2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
The InChIKey is KRHWGRSCGIEDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-17-6-7-21(15-25-17)26-10-11-27(22(16-26)19-4-3-5-20(24)14-19)23(28)18-8-12-30(2,29)13-9-18/h3-7,14-15,18,22H,2,8-13,16H2,1H3.
What are the key properties of [2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?
[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 429.56 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 159072296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).