3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one

C16H19Cl2N3O2S — CID 71798084

IUPAC3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)N1
InChIInChI=1S/C16H19Cl2N3O2S/c17-11-2-1-3-13(15(11)18)20-5-7-21(8-6-20)16(23)12-10-24-9-4-14(22)19-12/h1-3,12H,4-10H2,(H,19,22)
InChIKeySLESSQYKWOZKSP-UHFFFAOYSA-N
MW388.32 g/mol
LogP2.26
Rot. Bonds2

About 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one

3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one (PubChem CID 71798084) has the molecular formula C16H19Cl2N3O2S and a molecular weight of 388.32 g/mol. Its IUPAC name is 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
PubChem CID71798084
Molecular FormulaC16H19Cl2N3O2S
Molecular Weight388.32 g/mol
Exact Mass387.06
IUPAC Name3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)N1
InChIInChI=1S/C16H19Cl2N3O2S/c17-11-2-1-3-13(15(11)18)20-5-7-21(8-6-20)16(23)12-10-24-9-4-14(22)19-12/h1-3,12H,4-10H2,(H,19,22)
InChIKeySLESSQYKWOZKSP-UHFFFAOYSA-N
XLogP2.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 95986494
(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one
CID 95986299
3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 71798002
(3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 95986484
(3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 95986453
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053726
(5R)-5-[4-(3-chloro-4-pyridinyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 84589800
(5S)-5-[4-(2,6-dichlorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 9299449
[4-(2-chlorophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 18545111
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]cyclohexan-1-one
CID 175603562
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The IUPAC name of 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one (CID 71798084) is 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one.
What is the SMILES notation for 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The canonical SMILES for 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one is O=C1CCSCC(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)N1.
What is the InChIKey of 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The InChIKey is SLESSQYKWOZKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O2S/c17-11-2-1-3-13(15(11)18)20-5-7-21(8-6-20)16(23)12-10-24-9-4-14(22)19-12/h1-3,12H,4-10H2,(H,19,22).
What are the key properties of 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one has a molecular weight of 388.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one is sourced from PubChem (CID 71798084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).