N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide

C13H16N2OS2 — CID 31848340

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
SMILESCC(C)SCC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C13H16N2OS2/c1-9(2)17-8-12(16)14-7-13-15-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3,(H,14,16)
InChIKeyMJUDYWNRXOJRQU-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.05
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide (PubChem CID 31848340) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
PubChem CID31848340
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
SMILESCC(C)SCC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C13H16N2OS2/c1-9(2)17-8-12(16)14-7-13-15-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3,(H,14,16)
InChIKeyMJUDYWNRXOJRQU-UHFFFAOYSA-N
XLogP3.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,6-dichlorophenyl)acetamide
CID 2557871
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide (CID 31848340) is N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide is CC(C)SCC(=O)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide?
The InChIKey is MJUDYWNRXOJRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-9(2)17-8-12(16)14-7-13-15-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3,(H,14,16).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide has a molecular weight of 280.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide is sourced from PubChem (CID 31848340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).