N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide

C20H28N2O2S2 — CID 5066342

IUPACN-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
SMILESCC(C(=O)NCCCSC1CCCCC1)C1Sc2ccccc2NC1=O
InChIInChI=1S/C20H28N2O2S2/c1-14(18-20(24)22-16-10-5-6-11-17(16)26-18)19(23)21-12-7-13-25-15-8-3-2-4-9-15/h5-6,10-11,14-15,18H,2-4,7-9,12-13H2,1H3,(H,21,23)(H,22,24)
InChIKeySDUXZZSSDSHHAI-UHFFFAOYSA-N
MW392.59 g/mol
LogP4.31
Rot. Bonds7

About N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide

N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide (PubChem CID 5066342) has the molecular formula C20H28N2O2S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
PubChem CID5066342
Molecular FormulaC20H28N2O2S2
Molecular Weight392.59 g/mol
Exact Mass392.16
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
SMILESCC(C(=O)NCCCSC1CCCCC1)C1Sc2ccccc2NC1=O
InChIInChI=1S/C20H28N2O2S2/c1-14(18-20(24)22-16-10-5-6-11-17(16)26-18)19(23)21-12-7-13-25-15-8-3-2-4-9-15/h5-6,10-11,14-15,18H,2-4,7-9,12-13H2,1H3,(H,21,23)(H,22,24)
InChIKeySDUXZZSSDSHHAI-UHFFFAOYSA-N
XLogP4.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.31
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-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide (CID 5066342) is N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide is CC(C(=O)NCCCSC1CCCCC1)C1Sc2ccccc2NC1=O.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide?
The InChIKey is SDUXZZSSDSHHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S2/c1-14(18-20(24)22-16-10-5-6-11-17(16)26-18)19(23)21-12-7-13-25-15-8-3-2-4-9-15/h5-6,10-11,14-15,18H,2-4,7-9,12-13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide?
N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide has a molecular weight of 392.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide is sourced from PubChem (CID 5066342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).