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

C22H26FN3O3S — CID 118013286

IUPAC(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C22H26FN3O3S/c1-16-2-7-20(14-24-16)25-10-11-26(21(15-25)17-3-5-19(23)6-4-17)22(27)18-8-12-30(28,29)13-9-18/h2-7,14,18,21H,8-13,15H2,1H3
InChIKeyNGZWEYLMBBEQIL-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.74
Rot. Bonds3

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

(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone (PubChem CID 118013286) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone
PubChem CID118013286
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C22H26FN3O3S/c1-16-2-7-20(14-24-16)25-10-11-26(21(15-25)17-3-5-19(23)6-4-17)22(27)18-8-12-30(28,29)13-9-18/h2-7,14,18,21H,8-13,15H2,1H3
InChIKeyNGZWEYLMBBEQIL-UHFFFAOYSA-N
XLogP2.74
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone (CID 118013286) is (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)cc3)C2)cn1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is NGZWEYLMBBEQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-16-2-7-20(14-24-16)25-10-11-26(21(15-25)17-3-5-19(23)6-4-17)22(27)18-8-12-30(28,29)13-9-18/h2-7,14,18,21H,8-13,15H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 431.53 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118013286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).