3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one

C25H22N2O2S — CID 58303805

IUPAC3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one
SMILESO=C1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2Sc2ccccc21
InChIInChI=1S/C25H22N2O2S/c28-22-17-19-16-18(10-11-23(19)30-24-9-5-4-8-21(22)24)25(29)27-14-12-26(13-15-27)20-6-2-1-3-7-20/h1-11,16H,12-15,17H2
InChIKeyKIPBBQLMLALSHU-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.54
Rot. Bonds2

About 3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one

3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one (PubChem CID 58303805) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one.

Molecular Properties

Compound Name3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one
PubChem CID58303805
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one
SMILESO=C1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2Sc2ccccc21
InChIInChI=1S/C25H22N2O2S/c28-22-17-19-16-18(10-11-23(19)30-24-9-5-4-8-21(22)24)25(29)27-14-12-26(13-15-27)20-6-2-1-3-7-20/h1-11,16H,12-15,17H2
InChIKeyKIPBBQLMLALSHU-UHFFFAOYSA-N
XLogP4.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
6-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-4H-1,4-benzothiazin-3-one
CID 3451185
[4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 68579354
1-[5-(4-phenylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 29264486
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
(3,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 4806675
N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109048202
5-(4-phenylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 4826168
(18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone
CID 70508500

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one?
The IUPAC name of 3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one (CID 58303805) is 3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one.
What is the SMILES notation for 3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one?
The canonical SMILES for 3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one is O=C1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2Sc2ccccc21.
What is the InChIKey of 3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one?
The InChIKey is KIPBBQLMLALSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c28-22-17-19-16-18(10-11-23(19)30-24-9-5-4-8-21(22)24)25(29)27-14-12-26(13-15-27)20-6-2-1-3-7-20/h1-11,16H,12-15,17H2.
What are the key properties of 3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one?
3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one has a molecular weight of 414.53 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one is sourced from PubChem (CID 58303805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).