N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide

C16H20N2OS2 — CID 75379357

IUPACN-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide
SMILESO=C(NCCSC1=Nc2ccccc2CS1)C1CCCC1
InChIInChI=1S/C16H20N2OS2/c19-15(12-5-1-2-6-12)17-9-10-20-16-18-14-8-4-3-7-13(14)11-21-16/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,17,19)
InChIKeyGCOZNVRWDACCBV-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.96
Rot. Bonds4

About N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide

N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide (PubChem CID 75379357) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide
PubChem CID75379357
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC NameN-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide
SMILESO=C(NCCSC1=Nc2ccccc2CS1)C1CCCC1
InChIInChI=1S/C16H20N2OS2/c19-15(12-5-1-2-6-12)17-9-10-20-16-18-14-8-4-3-7-13(14)11-21-16/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,17,19)
InChIKeyGCOZNVRWDACCBV-UHFFFAOYSA-N
XLogP3.96
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.96
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-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide?
The IUPAC name of N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide (CID 75379357) is N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide is O=C(NCCSC1=Nc2ccccc2CS1)C1CCCC1.
What is the InChIKey of N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide?
The InChIKey is GCOZNVRWDACCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c19-15(12-5-1-2-6-12)17-9-10-20-16-18-14-8-4-3-7-13(14)11-21-16/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,17,19).
What are the key properties of N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide?
N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide has a molecular weight of 320.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 75379357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).