2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide

C13H17N3OS — CID 78942041

IUPAC2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNc1snc2ccccc12
InChIInChI=1S/C13H17N3OS/c1-13(2,3)15-11(17)8-14-12-9-6-4-5-7-10(9)16-18-12/h4-7,14H,8H2,1-3H3,(H,15,17)
InChIKeyXPNNWGKGNCNEAS-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.62
Rot. Bonds3

About 2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide

2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide (PubChem CID 78942041) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide
PubChem CID78942041
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNc1snc2ccccc12
InChIInChI=1S/C13H17N3OS/c1-13(2,3)15-11(17)8-14-12-9-6-4-5-7-10(9)16-18-12/h4-7,14H,8H2,1-3H3,(H,15,17)
InChIKeyXPNNWGKGNCNEAS-UHFFFAOYSA-N
XLogP2.62
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-aminoquinolin-4-yl)amino]-N-tert-butylacetamide
CID 103963513
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine
CID 66354694
N-tert-butyl-2-[(4-chlorophthalazin-1-yl)amino]acetamide
CID 115356830
N-tert-butyl-2-quinazolin-4-ylsulfanylacetamide
CID 2607919
3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid
CID 66354212
2-(1,3-benzoxazol-2-ylamino)-N-tert-butylacetamide
CID 36581358
N-tert-butyl-2-(phthalazin-1-ylamino)acetamide
CID 78911728
1-(2,1-benzothiazol-3-ylamino)pentan-2-ol
CID 115622893
ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate
CID 66355714
2-[(3-amino-4-cyclopropyl-1,2-thiazol-5-yl)amino]-N-tert-butylacetamide
CID 103364746
2-(2,1-benzothiazol-3-ylamino)-N-methylethanesulfonamide
CID 106337620

Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide?
The IUPAC name of 2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide (CID 78942041) is 2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide.
What is the SMILES notation for 2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide?
The canonical SMILES for 2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide is CC(C)(C)NC(=O)CNc1snc2ccccc12.
What is the InChIKey of 2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide?
The InChIKey is XPNNWGKGNCNEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-13(2,3)15-11(17)8-14-12-9-6-4-5-7-10(9)16-18-12/h4-7,14H,8H2,1-3H3,(H,15,17).
What are the key properties of 2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide?
2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide has a molecular weight of 263.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide is sourced from PubChem (CID 78942041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).