N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C21H21N3O2S — CID 17401066

IUPACN-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C21H21N3O2S/c25-20(14-19-21(26)23-16-7-2-4-9-18(16)27-19)22-11-5-12-24-13-10-15-6-1-3-8-17(15)24/h1-4,6-10,13,19H,5,11-12,14H2,(H,22,25)(H,23,26)
InChIKeyMALPMBLMUDTRBO-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.65
Rot. Bonds6

About N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 17401066) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID17401066
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C21H21N3O2S/c25-20(14-19-21(26)23-16-7-2-4-9-18(16)27-19)22-11-5-12-24-13-10-15-6-1-3-8-17(15)24/h1-4,6-10,13,19H,5,11-12,14H2,(H,22,25)(H,23,26)
InChIKeyMALPMBLMUDTRBO-UHFFFAOYSA-N
XLogP3.65
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 17401066) is N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is O=C(CC1Sc2ccccc2NC1=O)NCCCn1ccc2ccccc21.
What is the InChIKey of N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is MALPMBLMUDTRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-20(14-19-21(26)23-16-7-2-4-9-18(16)27-19)22-11-5-12-24-13-10-15-6-1-3-8-17(15)24/h1-4,6-10,13,19H,5,11-12,14H2,(H,22,25)(H,23,26).
What are the key properties of N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 379.49 g/mol, XLogP of 3.65, 6 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)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 17401066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).