N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

C18H22N2O2S — CID 767720

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)sc2ccccc21)NCCC1=CCCCC1
InChIInChI=1S/C18H22N2O2S/c21-17(19-12-10-14-6-2-1-3-7-14)11-13-20-15-8-4-5-9-16(15)23-18(20)22/h4-6,8-9H,1-3,7,10-13H2,(H,19,21)
InChIKeyFRXNHCCKWVWUPQ-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.46
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (PubChem CID 767720) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
PubChem CID767720
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)sc2ccccc21)NCCC1=CCCCC1
InChIInChI=1S/C18H22N2O2S/c21-17(19-12-10-14-6-2-1-3-7-14)11-13-20-15-8-4-5-9-16(15)23-18(20)22/h4-6,8-9H,1-3,7,10-13H2,(H,19,21)
InChIKeyFRXNHCCKWVWUPQ-UHFFFAOYSA-N
XLogP3.46
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-(3-(methylamino)-1-phenylpropyl)benzo[d]thiazol-2(3H)-one
CID 16067734
N-(2-methylphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 706207
N-[2-(methylthio)phenyl]-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide
CID 3236632
N-[3-(acetylamino)phenyl]-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide
CID 3241581
N-{2-[butyl(methyl)amino]ethyl}-2-[2-oxo-1,3-benzothiazol-3(2H)-yl]acetamide
CID 5307267
3-[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 5309642
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile
CID 5389241
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24978736
3-[3-[Benzyl(methyl)amino]propyl]-1,3-benzothiazol-2-one
CID 118731570
N-cyclohexyl-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767717
N-(sec-butyl)-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamide
CID 16193153
2-(2-Oxo-benzothiazol-3-yl)-N-phenyl-acetamide
CID 705122

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (CID 767720) is N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is O=C(CCn1c(=O)sc2ccccc21)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The InChIKey is FRXNHCCKWVWUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-17(19-12-10-14-6-2-1-3-7-14)11-13-20-15-8-4-5-9-16(15)23-18(20)22/h4-6,8-9H,1-3,7,10-13H2,(H,19,21).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide has a molecular weight of 330.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is sourced from PubChem (CID 767720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).