3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one

C22H23N3O2S — CID 3243478

IUPAC3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
SMILESC=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCN(C)CC3)cc21
InChIInChI=1S/C22H23N3O2S/c1-3-10-25-18-15-16(21(26)24-13-11-23(2)12-14-24)8-9-20(18)28-19-7-5-4-6-17(19)22(25)27/h3-9,15H,1,10-14H2,2H3
InChIKeyWWDATGFAYIDQCQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.37
Rot. Bonds3

About 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one

3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 3243478) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID3243478
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
SMILESC=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCN(C)CC3)cc21
InChIInChI=1S/C22H23N3O2S/c1-3-10-25-18-15-16(21(26)24-13-11-23(2)12-14-24)8-9-20(18)28-19-7-5-4-6-17(19)22(25)27/h3-9,15H,1,10-14H2,2H3
InChIKeyWWDATGFAYIDQCQ-UHFFFAOYSA-N
XLogP3.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Propiomazine
CID 4940
Acepromazine
CID 6077
Butaperazine
CID 12598
Aceprometazine
CID 26035
Propionylpromazine
CID 24352
Propiomazine Hydrochloride
CID 71802
Propiopromazine Hydrochloride
CID 24351
5-(2-(Dimethylamino)ethyl)-2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one
CID 22107
Apadoline
CID 179334
5-Propylbenzo[b][1,4]benzothiazepin-6-one
CID 453911
Thiazesim Hydrochloride
CID 66263
1-Butanone, 1-(10-(3-(dimethylamino)propyl)-10H-phenothiazin-2-yl)-
CID 30244

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one (CID 3243478) is 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one is C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCN(C)CC3)cc21.
What is the InChIKey of 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is WWDATGFAYIDQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-3-10-25-18-15-16(21(26)24-13-11-23(2)12-14-24)8-9-20(18)28-19-7-5-4-6-17(19)22(25)27/h3-9,15H,1,10-14H2,2H3.
What are the key properties of 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one?
3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 393.51 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 3243478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).