N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C25H33N3O2S — CID 20885161

IUPACN-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(CCCC)CCCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C25H33N3O2S/c1-3-5-15-28(16-6-4-2)17-9-14-26-24(29)19-12-13-23-21(18-19)27-25(30)20-10-7-8-11-22(20)31-23/h7-8,10-13,18H,3-6,9,14-17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyUXAFJLVUKBXSIV-UHFFFAOYSA-N
MW439.63 g/mol
LogP5.43
Rot. Bonds11

About N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20885161) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20885161
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC NameN-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(CCCC)CCCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C25H33N3O2S/c1-3-5-15-28(16-6-4-2)17-9-14-26-24(29)19-12-13-23-21(18-19)27-25(30)20-10-7-8-11-22(20)31-23/h7-8,10-13,18H,3-6,9,14-17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyUXAFJLVUKBXSIV-UHFFFAOYSA-N
XLogP5.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dibenzothiazepinone
CID 374829
Apadoline
CID 179334
5-Propylbenzo[b][1,4]benzothiazepin-6-one
CID 453911
ML321
CID 57377246
N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-ethyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 2540090
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-(3-fluorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082266
4-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24686106
3-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24818355
N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 6619376
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406

Frequently Asked Questions

What is the IUPAC name of N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20885161) is N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CCCCN(CCCC)CCCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UXAFJLVUKBXSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-3-5-15-28(16-6-4-2)17-9-14-26-24(29)19-12-13-23-21(18-19)27-25(30)20-10-7-8-11-22(20)31-23/h7-8,10-13,18H,3-6,9,14-17H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20885161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).