3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide

C19H24N2OS — CID 2401628

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
SMILESC[C@H](NC(=O)CCc1nc2ccccc2s1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H24N2OS/c1-12(15-11-13-6-7-14(15)10-13)20-18(22)8-9-19-21-16-4-2-3-5-17(16)23-19/h2-5,12-15H,6-11H2,1H3,(H,20,22)/t12-,13+,14-,15+/m0/s1
InChIKeyJZXITSBQMHMWES-LJISPDSOSA-N
MW328.48 g/mol
LogP4.17
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide (PubChem CID 2401628) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
PubChem CID2401628
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
SMILESC[C@H](NC(=O)CCc1nc2ccccc2s1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H24N2OS/c1-12(15-11-13-6-7-14(15)10-13)20-18(22)8-9-19-21-16-4-2-3-5-17(16)23-19/h2-5,12-15H,6-11H2,1H3,(H,20,22)/t12-,13+,14-,15+/m0/s1
InChIKeyJZXITSBQMHMWES-LJISPDSOSA-N
XLogP4.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98287953
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-pyridin-4-ylpropanamide
CID 124828623
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880
2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole
CID 66461747
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 24679536
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide (CID 2401628) is 3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide is C[C@H](NC(=O)CCc1nc2ccccc2s1)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
The InChIKey is JZXITSBQMHMWES-LJISPDSOSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-12(15-11-13-6-7-14(15)10-13)20-18(22)8-9-19-21-16-4-2-3-5-17(16)23-19/h2-5,12-15H,6-11H2,1H3,(H,20,22)/t12-,13+,14-,15+/m0/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide has a molecular weight of 328.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide is sourced from PubChem (CID 2401628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).