N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide

C14H18N2O3S2 — CID 86832012

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide
SMILESCCCS(=O)(=O)CC(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C14H18N2O3S2/c1-2-9-21(18,19)10-13(17)15-8-7-14-16-11-5-3-4-6-12(11)20-14/h3-6H,2,7-10H2,1H3,(H,15,17)
InChIKeyJXHXUINISDYEFP-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.78
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide (PubChem CID 86832012) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide
PubChem CID86832012
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide
SMILESCCCS(=O)(=O)CC(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C14H18N2O3S2/c1-2-9-21(18,19)10-13(17)15-8-7-14-16-11-5-3-4-6-12(11)20-14/h3-6H,2,7-10H2,1H3,(H,15,17)
InChIKeyJXHXUINISDYEFP-UHFFFAOYSA-N
XLogP1.78
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818801
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 51207948
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
CID 119272637
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methylpropanamide;hydrochloride
CID 119272618
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 9464682
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 51208011

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide (CID 86832012) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide is CCCS(=O)(=O)CC(=O)NCCc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide?
The InChIKey is JXHXUINISDYEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-2-9-21(18,19)10-13(17)15-8-7-14-16-11-5-3-4-6-12(11)20-14/h3-6H,2,7-10H2,1H3,(H,15,17).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide has a molecular weight of 326.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide is sourced from PubChem (CID 86832012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).