2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide

C17H24N4O2S — CID 9048082

IUPAC2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)CC(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H24N4O2S/c1-11(15-18-12-8-6-7-9-13(12)24-15)21(5)10-14(22)19-16(23)20-17(2,3)4/h6-9,11H,10H2,1-5H3,(H2,19,20,22,23)/t11-/m0/s1
InChIKeyMJRWQJAIGVXKJY-NSHDSACASA-N
MW348.47 g/mol
LogP2.91
Rot. Bonds4

About 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide (PubChem CID 9048082) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide
PubChem CID9048082
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)CC(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H24N4O2S/c1-11(15-18-12-8-6-7-9-13(12)24-15)21(5)10-14(22)19-16(23)20-17(2,3)4/h6-9,11H,10H2,1-5H3,(H2,19,20,22,23)/t11-/m0/s1
InChIKeyMJRWQJAIGVXKJY-NSHDSACASA-N
XLogP2.91
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(propan-2-ylcarbamoyl)acetamide
CID 9048246
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(cyclopentylcarbamoyl)acetamide
CID 9048067
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 9048566
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 9048734
N-(3-acetamidophenyl)-2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]acetamide
CID 17432999
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
CID 9047360
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 9048691
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide?
The IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide (CID 9048082) is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide?
The canonical SMILES for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide is C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide?
The InChIKey is MJRWQJAIGVXKJY-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-11(15-18-12-8-6-7-9-13(12)24-15)21(5)10-14(22)19-16(23)20-17(2,3)4/h6-9,11H,10H2,1-5H3,(H2,19,20,22,23)/t11-/m0/s1.
What are the key properties of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide?
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide has a molecular weight of 348.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide is sourced from PubChem (CID 9048082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).