6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one

C25H23ClN4O2S — CID 46341136

IUPAC6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
SMILESO=C(CCN1C(=O)c2cccnc2Sc2ccccc21)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H23ClN4O2S/c26-18-7-9-19(10-8-18)28-14-16-29(17-15-28)23(31)11-13-30-21-5-1-2-6-22(21)33-24-20(25(30)32)4-3-12-27-24/h1-10,12H,11,13-17H2
InChIKeyGLUFSXBYLWLDQH-UHFFFAOYSA-N
MW479.01 g/mol
LogP4.59
Rot. Bonds4

About 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one

6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one (PubChem CID 46341136) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one.

Molecular Properties

Compound Name6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
PubChem CID46341136
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
SMILESO=C(CCN1C(=O)c2cccnc2Sc2ccccc21)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H23ClN4O2S/c26-18-7-9-19(10-8-18)28-14-16-29(17-15-28)23(31)11-13-30-21-5-1-2-6-22(21)33-24-20(25(30)32)4-3-12-27-24/h1-10,12H,11,13-17H2
InChIKeyGLUFSXBYLWLDQH-UHFFFAOYSA-N
XLogP4.59
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one with MolForge

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Related Compounds

6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 46341138
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one
CID 3618760
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 20948728
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46340998
N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 60557484
N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 45106384

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
The IUPAC name of 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one (CID 46341136) is 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one.
What is the SMILES notation for 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
The canonical SMILES for 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one is O=C(CCN1C(=O)c2cccnc2Sc2ccccc21)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
The InChIKey is GLUFSXBYLWLDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c26-18-7-9-19(10-8-18)28-14-16-29(17-15-28)23(31)11-13-30-21-5-1-2-6-22(21)33-24-20(25(30)32)4-3-12-27-24/h1-10,12H,11,13-17H2.
What are the key properties of 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one has a molecular weight of 479.01 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one is sourced from PubChem (CID 46341136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).