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

C23H25Cl2N5OS — CID 10097088

IUPAC8-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
SMILESO=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2n1-c1ccc(Cl)cc1SCC2
InChIInChI=1S/C23H25Cl2N5OS/c24-17-3-1-4-19(15-17)28-12-10-27(11-13-28)8-2-9-29-23(31)30-20-6-5-18(25)16-21(20)32-14-7-22(30)26-29/h1,3-6,15-16H,2,7-14H2
InChIKeyJAQCCIZXXVLOBA-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.20
Rot. Bonds5

About 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

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 (PubChem CID 10097088) has the molecular formula C23H25Cl2N5OS and a molecular weight of 490.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID10097088
Molecular FormulaC23H25Cl2N5OS
Molecular Weight490.46 g/mol
Exact Mass489.12
IUPAC Name8-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
SMILESO=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2n1-c1ccc(Cl)cc1SCC2
InChIInChI=1S/C23H25Cl2N5OS/c24-17-3-1-4-19(15-17)28-12-10-27(11-13-28)8-2-9-29-23(31)30-20-6-5-18(25)16-21(20)32-14-7-22(30)26-29/h1,3-6,15-16H,2,7-14H2
InChIKeyJAQCCIZXXVLOBA-UHFFFAOYSA-N
XLogP4.20
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2n1-c1ccc(Cl)cc1SCC2.
What is the InChIKey of 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?
The InChIKey is JAQCCIZXXVLOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5OS/c24-17-3-1-4-19(15-17)28-12-10-27(11-13-28)8-2-9-29-23(31)30-20-6-5-18(25)16-21(20)32-14-7-22(30)26-29/h1,3-6,15-16H,2,7-14H2.
What are the key properties of 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?
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 has a molecular weight of 490.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10097088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).