2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide

C15H19N3O2S2 — CID 26456995

IUPAC2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C15H19N3O2S2/c1-15(2,3)18-12(19)8-16-13(20)9-21-14-17-10-6-4-5-7-11(10)22-14/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyOKHHATHGEOOEJF-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.42
Rot. Bonds5

About 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide (PubChem CID 26456995) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
PubChem CID26456995
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C15H19N3O2S2/c1-15(2,3)18-12(19)8-16-13(20)9-21-14-17-10-6-4-5-7-11(10)22-14/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyOKHHATHGEOOEJF-UHFFFAOYSA-N
XLogP2.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
CID 2620979
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112025
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 64670866
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 7865362
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107299972
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119574235

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide (CID 26456995) is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide is CC(C)(C)NC(=O)CNC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide?
The InChIKey is OKHHATHGEOOEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-15(2,3)18-12(19)8-16-13(20)9-21-14-17-10-6-4-5-7-11(10)22-14/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide?
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide has a molecular weight of 337.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide is sourced from PubChem (CID 26456995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).