N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide

C17H21N3O2S — CID 102553021

IUPACN-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NCCCn2ccc3ccccc32)N1
InChIInChI=1S/C17H21N3O2S/c21-16-7-11-23-12-14(19-16)17(22)18-8-3-9-20-10-6-13-4-1-2-5-15(13)20/h1-2,4-6,10,14H,3,7-9,11-12H2,(H,18,22)(H,19,21)
InChIKeyDOEYYPUMLMHZIH-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.77
Rot. Bonds5

About N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide

N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 102553021) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID102553021
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NCCCn2ccc3ccccc32)N1
InChIInChI=1S/C17H21N3O2S/c21-16-7-11-23-12-14(19-16)17(22)18-8-3-9-20-10-6-13-4-1-2-5-15(13)20/h1-2,4-6,10,14H,3,7-9,11-12H2,(H,18,22)(H,19,21)
InChIKeyDOEYYPUMLMHZIH-UHFFFAOYSA-N
XLogP1.77
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.77
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

(3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 100816417
N-(3-indol-1-ylpropyl)-2-thiomorpholin-3-ylacetamide
CID 119940745
(3R)-N-(3-indol-1-ylpropyl)piperidine-3-carboxamide
CID 81133523
5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide
CID 71798018
N-(3-indol-1-ylpropyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56701349
(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide
CID 96559582
2,2-difluoro-N-(3-indol-1-ylpropyl)acetamide
CID 113218212
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide
CID 24554014
1-[(2-fluorophenyl)methyl]-N-(3-indol-1-ylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 91956083
1-hydroxy-N-(3-indol-1-ylpropyl)cyclopentane-1-carboxamide
CID 110907067
1-(3-indol-1-ylpropyl)-3-(3-piperidin-1-ylpropyl)urea
CID 112806234
N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798010

Frequently Asked Questions

What is the IUPAC name of N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 102553021) is N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSCC(C(=O)NCCCn2ccc3ccccc32)N1.
What is the InChIKey of N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is DOEYYPUMLMHZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-16-7-11-23-12-14(19-16)17(22)18-8-3-9-20-10-6-13-4-1-2-5-15(13)20/h1-2,4-6,10,14H,3,7-9,11-12H2,(H,18,22)(H,19,21).
What are the key properties of N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide?
N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 102553021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).