N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide

C19H17N3O2S — CID 9469535

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C19H17N3O2S/c1-12(19-20-14-8-4-6-10-17(14)25-19)22(2)18(23)11-15-13-7-3-5-9-16(13)24-21-15/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyCMLRMFMLAYZBDE-LBPRGKRZSA-N
MW351.43 g/mol
LogP4.20
Rot. Bonds4

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide (PubChem CID 9469535) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
PubChem CID9469535
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C19H17N3O2S/c1-12(19-20-14-8-4-6-10-17(14)25-19)22(2)18(23)11-15-13-7-3-5-9-16(13)24-21-15/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyCMLRMFMLAYZBDE-LBPRGKRZSA-N
XLogP4.20
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-(1-aminopropan-2-yl)-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
CID 119585056
2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide
CID 122142226
2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 113337577
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 30135418
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-quinolin-8-ylacetamide
CID 24666959
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24503789
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 8695388

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide (CID 9469535) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)Cc1noc2ccccc12.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide?
The InChIKey is CMLRMFMLAYZBDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-12(19-20-14-8-4-6-10-17(14)25-19)22(2)18(23)11-15-13-7-3-5-9-16(13)24-21-15/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide has a molecular weight of 351.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide is sourced from PubChem (CID 9469535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).