N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide

C21H24N2O3S — CID 9468713

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(CCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-14(21-22-16-7-5-6-8-19(16)27-21)23(2)20(24)12-10-15-9-11-17(25-3)18(13-15)26-4/h5-9,11,13-14H,10,12H2,1-4H3/t14-/m0/s1
InChIKeyZHRLABKTCNHSNI-AWEZNQCLSA-N
MW384.50 g/mol
LogP4.47
Rot. Bonds7

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide (PubChem CID 9468713) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
PubChem CID9468713
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(CCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-14(21-22-16-7-5-6-8-19(16)27-21)23(2)20(24)12-10-15-9-11-17(25-3)18(13-15)26-4/h5-9,11,13-14H,10,12H2,1-4H3/t14-/m0/s1
InChIKeyZHRLABKTCNHSNI-AWEZNQCLSA-N
XLogP4.47
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.47
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-3-(3,4,5-trimethoxyphenyl)propanamide
CID 8820324
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide
CID 46452192
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide
CID 24686395
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 8694720
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 75509985
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
CID 9468770
3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 134054516
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 8786544
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 17487018

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide (CID 9468713) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide is COc1ccc(CCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide?
The InChIKey is ZHRLABKTCNHSNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14(21-22-16-7-5-6-8-19(16)27-21)23(2)20(24)12-10-15-9-11-17(25-3)18(13-15)26-4/h5-9,11,13-14H,10,12H2,1-4H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide has a molecular weight of 384.50 g/mol, XLogP of 4.47, 7 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]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 9468713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).