N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide

C13H16N2OS — CID 710830

IUPACN-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C13H16N2OS/c1-13(2,3)8-11(16)15-12-14-9-6-4-5-7-10(9)17-12/h4-7H,8H2,1-3H3,(H,14,15,16)
InChIKeyKYGUTCSZQDODFL-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.67
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide

N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide (PubChem CID 710830) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
PubChem CID710830
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C13H16N2OS/c1-13(2,3)8-11(16)15-12-14-9-6-4-5-7-10(9)17-12/h4-7H,8H2,1-3H3,(H,14,15,16)
InChIKeyKYGUTCSZQDODFL-UHFFFAOYSA-N
XLogP3.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-(1,3-benzothiazol-2-yl)-2-(tert-butylamino)acetamide
CID 47840976
N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721
3-(1,3-benzothiazol-2-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82813676
N-(1,3-benzothiazol-2-yl)-2-[bis(2-hydroxyethyl)amino]acetamide
CID 60686532
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide (CID 710830) is N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide?
The InChIKey is KYGUTCSZQDODFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-13(2,3)8-11(16)15-12-14-9-6-4-5-7-10(9)17-12/h4-7H,8H2,1-3H3,(H,14,15,16).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide?
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide has a molecular weight of 248.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 710830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).