3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one

C23H27N3O2S — CID 71798002

IUPAC3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)N1
InChIInChI=1S/C23H27N3O2S/c27-21-11-16-29-17-20(24-21)23(28)26-14-12-25(13-15-26)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20,22H,11-17H2,(H,24,27)
InChIKeyKDKZGEKYKSGZTL-UHFFFAOYSA-N
MW409.56 g/mol
LogP2.54
Rot. Bonds4

About 3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one

3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one (PubChem CID 71798002) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
PubChem CID71798002
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)N1
InChIInChI=1S/C23H27N3O2S/c27-21-11-16-29-17-20(24-21)23(28)26-14-12-25(13-15-26)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20,22H,11-17H2,(H,24,27)
InChIKeyKDKZGEKYKSGZTL-UHFFFAOYSA-N
XLogP2.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.54
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-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 95986453
(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one
CID 95986299
3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 71798084
(3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 95986484
(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 59903373
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
5-(4-benzylpiperazine-1-carbonyl)thiomorpholin-3-one
CID 110695468
1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119940612
2-(4-benzhydrylpiperazine-1-carbonyl)-6-methyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-4-one
CID 167999959
3-(4-benzhydrylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862936
(4-benzhydrylpiperazin-1-yl)-(3-phenylpyrrolidin-2-yl)methanone
CID 23531937

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The IUPAC name of 3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one (CID 71798002) is 3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one.
What is the SMILES notation for 3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The canonical SMILES for 3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one is O=C1CCSCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)N1.
What is the InChIKey of 3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The InChIKey is KDKZGEKYKSGZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-21-11-16-29-17-20(24-21)23(28)26-14-12-25(13-15-26)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20,22H,11-17H2,(H,24,27).
What are the key properties of 3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one has a molecular weight of 409.56 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 71798002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).