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

C18H25N3O2S — CID 95986453

IUPAC(3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
SMILESO=C1CCSC[C@H](C(=O)N2CCN(CCc3ccccc3)CC2)N1
InChIInChI=1S/C18H25N3O2S/c22-17-7-13-24-14-16(19-17)18(23)21-11-9-20(10-12-21)8-6-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,19,22)/t16-/m1/s1
InChIKeyDTUMPRJXYKSTHI-MRXNPFEDSA-N
MW347.48 g/mol
LogP1.00
Rot. Bonds4

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

(3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one (PubChem CID 95986453) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one.

Molecular Properties

Compound Name(3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
PubChem CID95986453
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
SMILESO=C1CCSC[C@H](C(=O)N2CCN(CCc3ccccc3)CC2)N1
InChIInChI=1S/C18H25N3O2S/c22-17-7-13-24-14-16(19-17)18(23)21-11-9-20(10-12-21)8-6-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,19,22)/t16-/m1/s1
InChIKeyDTUMPRJXYKSTHI-MRXNPFEDSA-N
XLogP1.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 71798002
5-(4-benzylpiperazine-1-carbonyl)thiomorpholin-3-one
CID 110695468
(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
ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate
CID 71798003
(3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 95986484
3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 71798084
(1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 27520110
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
(4R)-1-methyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 94092841
(5S)-5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 29085018

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The IUPAC name of (3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one (CID 95986453) is (3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one.
What is the SMILES notation for (3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The canonical SMILES for (3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one is O=C1CCSC[C@H](C(=O)N2CCN(CCc3ccccc3)CC2)N1.
What is the InChIKey of (3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The InChIKey is DTUMPRJXYKSTHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3O2S/c22-17-7-13-24-14-16(19-17)18(23)21-11-9-20(10-12-21)8-6-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,19,22)/t16-/m1/s1.
What are the key properties of (3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
(3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one has a molecular weight of 347.48 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one is sourced from PubChem (CID 95986453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).