2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide

C24H31N5O2S — CID 46341046

IUPAC2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
SMILESCCCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)CC1
InChIInChI=1S/C24H31N5O2S/c1-2-12-27-14-16-28(17-15-27)13-6-11-25-22(30)18-29-20-8-3-4-9-21(20)32-23-19(24(29)31)7-5-10-26-23/h3-5,7-10H,2,6,11-18H2,1H3,(H,25,30)
InChIKeyCSYMXZIGARDYGG-UHFFFAOYSA-N
MW453.61 g/mol
LogP2.73
Rot. Bonds8

About 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide

2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide (PubChem CID 46341046) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
PubChem CID46341046
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Name2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
SMILESCCCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)CC1
InChIInChI=1S/C24H31N5O2S/c1-2-12-27-14-16-28(17-15-27)13-6-11-25-22(30)18-29-20-8-3-4-9-21(20)32-23-19(24(29)31)7-5-10-26-23/h3-5,7-10H,2,6,11-18H2,1H3,(H,25,30)
InChIKeyCSYMXZIGARDYGG-UHFFFAOYSA-N
XLogP2.73
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide (CID 46341046) is 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide is CCCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)CC1.
What is the InChIKey of 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
The InChIKey is CSYMXZIGARDYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-2-12-27-14-16-28(17-15-27)13-6-11-25-22(30)18-29-20-8-3-4-9-21(20)32-23-19(24(29)31)7-5-10-26-23/h3-5,7-10H,2,6,11-18H2,1H3,(H,25,30).
What are the key properties of 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide has a molecular weight of 453.61 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 46341046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).