N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide

C14H18N2O3S2 — CID 86858216

IUPACN-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
SMILESCC(CNC(=O)C(C)S(C)(=O)=O)c1nc2ccccc2s1
InChIInChI=1S/C14H18N2O3S2/c1-9(8-15-13(17)10(2)21(3,18)19)14-16-11-6-4-5-7-12(11)20-14/h4-7,9-10H,8H2,1-3H3,(H,15,17)
InChIKeyVCLXRJGJAWSKMM-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.95
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide

N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide (PubChem CID 86858216) 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)propyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
PubChem CID86858216
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
SMILESCC(CNC(=O)C(C)S(C)(=O)=O)c1nc2ccccc2s1
InChIInChI=1S/C14H18N2O3S2/c1-9(8-15-13(17)10(2)21(3,18)19)14-16-11-6-4-5-7-12(11)20-14/h4-7,9-10H,8H2,1-3H3,(H,15,17)
InChIKeyVCLXRJGJAWSKMM-UHFFFAOYSA-N
XLogP1.95
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 97456571
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97235757
1-[2-(1,3-benzothiazol-2-yl)propyl]-3-(2,4-difluorophenyl)urea
CID 86861240
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide
CID 86858161
(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019867
(1R)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019865
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)acetamide
CID 86858145
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(4-ethoxyphenyl)propanamide
CID 86858183
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide
CID 94375513
(E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide
CID 86858241
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(furan-2-ylmethylcarbamoylamino)acetamide
CID 86860563
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86858144

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide (CID 86858216) is N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide is CC(CNC(=O)C(C)S(C)(=O)=O)c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide?
The InChIKey is VCLXRJGJAWSKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-9(8-15-13(17)10(2)21(3,18)19)14-16-11-6-4-5-7-12(11)20-14/h4-7,9-10H,8H2,1-3H3,(H,15,17).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide?
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide has a molecular weight of 326.44 g/mol, XLogP of 1.95, 5 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)propyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 86858216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).