5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one

C24H28ClN5OS — CID 10073416

IUPAC5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one
SMILESCN1CCN(CCCn2nc3n(c2=O)-c2ccccc2SC(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C24H28ClN5OS/c1-27-13-15-28(16-14-27)11-4-12-29-24(31)30-20-5-2-3-6-21(20)32-22(17-23(30)26-29)18-7-9-19(25)10-8-18/h2-3,5-10,22H,4,11-17H2,1H3
InChIKeyBMSXIASHHRHGQV-UHFFFAOYSA-N
MW470.04 g/mol
LogP3.71
Rot. Bonds5

About 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one

5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one (PubChem CID 10073416) has the molecular formula C24H28ClN5OS and a molecular weight of 470.04 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one
PubChem CID10073416
Molecular FormulaC24H28ClN5OS
Molecular Weight470.04 g/mol
Exact Mass469.17
IUPAC Name5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one
SMILESCN1CCN(CCCn2nc3n(c2=O)-c2ccccc2SC(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C24H28ClN5OS/c1-27-13-15-28(16-14-27)11-4-12-29-24(31)30-20-5-2-3-6-21(20)32-22(17-23(30)26-29)18-7-9-19(25)10-8-18/h2-3,5-10,22H,4,11-17H2,1H3
InChIKeyBMSXIASHHRHGQV-UHFFFAOYSA-N
XLogP3.71
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one with MolForge

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Related Compounds

ethyl 4-[3-(1-oxo-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate
CID 10477078
8-chloro-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one
CID 10097088
5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
CID 15651081
2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one
CID 139743927
2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde
CID 89302922
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine
CID 2299558
2-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 22577641
(4R,5R,7R)-5-(4-chlorophenyl)-4,7-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 27548295
1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine
CID 3048003
1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride
CID 24841961
2-(4-methylpiperazin-1-yl)-1-phenothiazin-10-ylethanone;hydrochloride
CID 2873620

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one (CID 10073416) is 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one is CN1CCN(CCCn2nc3n(c2=O)-c2ccccc2SC(c2ccc(Cl)cc2)C3)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one?
The InChIKey is BMSXIASHHRHGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5OS/c1-27-13-15-28(16-14-27)11-4-12-29-24(31)30-20-5-2-3-6-21(20)32-22(17-23(30)26-29)18-7-9-19(25)10-8-18/h2-3,5-10,22H,4,11-17H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one?
5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one has a molecular weight of 470.04 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one is sourced from PubChem (CID 10073416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).