N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide

C20H22N2O2S — CID 46452192

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide
SMILESCOc1cccc(CCC(=O)N(C)C(C)c2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N2O2S/c1-14(20-21-17-9-4-5-10-18(17)25-20)22(2)19(23)12-11-15-7-6-8-16(13-15)24-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyLNFMVISGIDXSSQ-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.46
Rot. Bonds6

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide (PubChem CID 46452192) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide
PubChem CID46452192
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide
SMILESCOc1cccc(CCC(=O)N(C)C(C)c2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N2O2S/c1-14(20-21-17-9-4-5-10-18(17)25-20)22(2)19(23)12-11-15-7-6-8-16(13-15)24-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyLNFMVISGIDXSSQ-UHFFFAOYSA-N
XLogP4.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
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-chloro-4-methylphenyl)-N-methylpropanamide
CID 24686395
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide
CID 9415698
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 75509985
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-4-methoxy-N-methylbenzamide
CID 9469273
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-methylphenoxy)acetamide
CID 9415667
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide
CID 8770767

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide (CID 46452192) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide is COc1cccc(CCC(=O)N(C)C(C)c2nc3ccccc3s2)c1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide?
The InChIKey is LNFMVISGIDXSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14(20-21-17-9-4-5-10-18(17)25-20)22(2)19(23)12-11-15-7-6-8-16(13-15)24-3/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide has a molecular weight of 354.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 46452192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).