2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide

C27H29N5O3S — CID 163836917

IUPAC2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide
SMILESCCCN1CCN(C2=Nc3ccccc3Sc3cc(CNC(=O)CN4C(=O)C=CC4=O)ccc32)CC1
InChIInChI=1S/C27H29N5O3S/c1-2-11-30-12-14-31(15-13-30)27-20-8-7-19(16-23(20)36-22-6-4-3-5-21(22)29-27)17-28-24(33)18-32-25(34)9-10-26(32)35/h3-10,16H,2,11-15,17-18H2,1H3,(H,28,33)
InChIKeyUQMJQCDESRRLBZ-UHFFFAOYSA-N
MW503.63 g/mol
LogP2.80
Rot. Bonds6

About 2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide

2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide (PubChem CID 163836917) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide
PubChem CID163836917
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide
SMILESCCCN1CCN(C2=Nc3ccccc3Sc3cc(CNC(=O)CN4C(=O)C=CC4=O)ccc32)CC1
InChIInChI=1S/C27H29N5O3S/c1-2-11-30-12-14-31(15-13-30)27-20-8-7-19(16-23(20)36-22-6-4-3-5-21(22)29-27)17-28-24(33)18-32-25(34)9-10-26(32)35/h3-10,16H,2,11-15,17-18H2,1H3,(H,28,33)
InChIKeyUQMJQCDESRRLBZ-UHFFFAOYSA-N
XLogP2.80
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide (CID 163836917) is 2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide is CCCN1CCN(C2=Nc3ccccc3Sc3cc(CNC(=O)CN4C(=O)C=CC4=O)ccc32)CC1.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide?
The InChIKey is UQMJQCDESRRLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-2-11-30-12-14-31(15-13-30)27-20-8-7-19(16-23(20)36-22-6-4-3-5-21(22)29-27)17-28-24(33)18-32-25(34)9-10-26(32)35/h3-10,16H,2,11-15,17-18H2,1H3,(H,28,33).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide?
2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide has a molecular weight of 503.63 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide is sourced from PubChem (CID 163836917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).