2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide

C17H25N3OS — CID 9047967

IUPAC2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C17H25N3OS/c1-5-13(6-2)18-16(21)11-20(4)12(3)17-19-14-9-7-8-10-15(14)22-17/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeyLEZWRUKAQKVTPJ-LBPRGKRZSA-N
MW319.47 g/mol
LogP3.59
Rot. Bonds7

About 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide (PubChem CID 9047967) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
PubChem CID9047967
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C17H25N3OS/c1-5-13(6-2)18-16(21)11-20(4)12(3)17-19-14-9-7-8-10-15(14)22-17/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeyLEZWRUKAQKVTPJ-LBPRGKRZSA-N
XLogP3.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(propan-2-ylcarbamoyl)acetamide
CID 9048246
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 9048566
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-[[(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-(tert-butylcarbamoyl)acetamide
CID 9048082
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334
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-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-ethylphenyl)acetamide
CID 9047840
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide (CID 9047967) is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1.
What is the InChIKey of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide?
The InChIKey is LEZWRUKAQKVTPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-5-13(6-2)18-16(21)11-20(4)12(3)17-19-14-9-7-8-10-15(14)22-17/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,21)/t12-/m0/s1.
What are the key properties of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide?
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide has a molecular weight of 319.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide is sourced from PubChem (CID 9047967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).