N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H31N3OS — CID 15990528

IUPACN-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCCN(CC)CC)ccc2Sc2ccccc21
InChIInChI=1S/C24H31N3OS/c1-4-10-20-19-11-7-8-12-22(19)29-23-14-13-18(17-21(23)26-20)24(28)25-15-9-16-27(5-2)6-3/h7-8,11-14,17H,4-6,9-10,15-16H2,1-3H3,(H,25,28)
InChIKeyHXUNRLYGWQEZJF-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.53
Rot. Bonds9

About N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990528) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990528
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC NameN-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCCN(CC)CC)ccc2Sc2ccccc21
InChIInChI=1S/C24H31N3OS/c1-4-10-20-19-11-7-8-12-22(19)29-23-14-13-18(17-21(23)26-20)24(28)25-15-9-16-27(5-2)6-3/h7-8,11-14,17H,4-6,9-10,15-16H2,1-3H3,(H,25,28)
InChIKeyHXUNRLYGWQEZJF-UHFFFAOYSA-N
XLogP5.53
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990528) is N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCCN(CC)CC)ccc2Sc2ccccc21.
What is the InChIKey of N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HXUNRLYGWQEZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-4-10-20-19-11-7-8-12-22(19)29-23-14-13-18(17-21(23)26-20)24(28)25-15-9-16-27(5-2)6-3/h7-8,11-14,17H,4-6,9-10,15-16H2,1-3H3,(H,25,28).
What are the key properties of N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 409.60 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).