(2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide

C14H18N2O2S2 — CID 95296726

IUPAC(2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)[S@](=O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H18N2O2S2/c1-3-8-15-14(17)10(2)20(18)9-13-16-11-6-4-5-7-12(11)19-13/h4-7,10H,3,8-9H2,1-2H3,(H,15,17)/t10-,20-/m1/s1
InChIKeyJRTZMVQEJVCQGD-CFMSYZGJSA-N
MW310.44 g/mol
LogP2.46
Rot. Bonds6

About (2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide

(2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide (PubChem CID 95296726) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide
PubChem CID95296726
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name(2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)[S@](=O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H18N2O2S2/c1-3-8-15-14(17)10(2)20(18)9-13-16-11-6-4-5-7-12(11)19-13/h4-7,10H,3,8-9H2,1-2H3,(H,15,17)/t10-,20-/m1/s1
InChIKeyJRTZMVQEJVCQGD-CFMSYZGJSA-N
XLogP2.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylpropanamide
CID 43231791
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate
CID 113236827
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
CID 119272637
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803518
[2-oxo-2-(propylamino)ethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8519188
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide?
The IUPAC name of (2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide (CID 95296726) is (2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide is CCCNC(=O)[C@@H](C)[S@](=O)Cc1nc2ccccc2s1.
What is the InChIKey of (2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide?
The InChIKey is JRTZMVQEJVCQGD-CFMSYZGJSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-3-8-15-14(17)10(2)20(18)9-13-16-11-6-4-5-7-12(11)19-13/h4-7,10H,3,8-9H2,1-2H3,(H,15,17)/t10-,20-/m1/s1.
What are the key properties of (2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide?
(2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide has a molecular weight of 310.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide is sourced from PubChem (CID 95296726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).