3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

C13H17N3O2S — CID 60835509

IUPAC3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc2nc(NC(=O)CC(C)N)sc2c1
InChIInChI=1S/C13H17N3O2S/c1-3-18-9-4-5-10-11(7-9)19-13(15-10)16-12(17)6-8(2)14/h4-5,7-8H,3,6,14H2,1-2H3,(H,15,16,17)
InChIKeyCYLKGJJWTPPELK-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.37
Rot. Bonds5

About 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 60835509) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID60835509
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc2nc(NC(=O)CC(C)N)sc2c1
InChIInChI=1S/C13H17N3O2S/c1-3-18-9-4-5-10-11(7-9)19-13(15-10)16-12(17)6-8(2)14/h4-5,7-8H,3,6,14H2,1-2H3,(H,15,16,17)
InChIKeyCYLKGJJWTPPELK-UHFFFAOYSA-N
XLogP2.37
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509
(3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide
CID 139050637
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
2-(3,5-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18854078
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (CID 60835509) is 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1ccc2nc(NC(=O)CC(C)N)sc2c1.
What is the InChIKey of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is CYLKGJJWTPPELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-18-9-4-5-10-11(7-9)19-13(15-10)16-12(17)6-8(2)14/h4-5,7-8H,3,6,14H2,1-2H3,(H,15,16,17).
What are the key properties of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 279.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 60835509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).