(3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one

C16H20FN3O2S — CID 95986318

IUPAC(3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
SMILESO=C1CCSC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)N1
InChIInChI=1S/C16H20FN3O2S/c17-12-1-3-13(4-2-12)19-6-8-20(9-7-19)16(22)14-11-23-10-5-15(21)18-14/h1-4,14H,5-11H2,(H,18,21)/t14-/m0/s1
InChIKeyOJIZTQZPFVOIBS-AWEZNQCLSA-N
MW337.42 g/mol
LogP1.10
Rot. Bonds2

About (3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one

(3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one (PubChem CID 95986318) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is (3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one.

Molecular Properties

Compound Name(3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
PubChem CID95986318
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name(3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
SMILESO=C1CCSC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)N1
InChIInChI=1S/C16H20FN3O2S/c17-12-1-3-13(4-2-12)19-6-8-20(9-7-19)16(22)14-11-23-10-5-15(21)18-14/h1-4,14H,5-11H2,(H,18,21)/t14-/m0/s1
InChIKeyOJIZTQZPFVOIBS-AWEZNQCLSA-N
XLogP1.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The IUPAC name of (3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one (CID 95986318) is (3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one.
What is the SMILES notation for (3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The canonical SMILES for (3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one is O=C1CCSC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)N1.
What is the InChIKey of (3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The InChIKey is OJIZTQZPFVOIBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c17-12-1-3-13(4-2-12)19-6-8-20(9-7-19)16(22)14-11-23-10-5-15(21)18-14/h1-4,14H,5-11H2,(H,18,21)/t14-/m0/s1.
What are the key properties of (3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
(3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one has a molecular weight of 337.42 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one is sourced from PubChem (CID 95986318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).