N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide

C20H21ClN2OS — CID 24686395

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide
SMILESCc1ccc(CCC(=O)N(C)C(C)c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C20H21ClN2OS/c1-13-8-9-15(12-16(13)21)10-11-19(24)23(3)14(2)20-22-17-6-4-5-7-18(17)25-20/h4-9,12,14H,10-11H2,1-3H3
InChIKeyDTSGFLJMOWPCIC-UHFFFAOYSA-N
MW372.92 g/mol
LogP5.41
Rot. Bonds5

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

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide (PubChem CID 24686395) has the molecular formula C20H21ClN2OS and a molecular weight of 372.92 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide
PubChem CID24686395
Molecular FormulaC20H21ClN2OS
Molecular Weight372.92 g/mol
Exact Mass372.11
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide
SMILESCc1ccc(CCC(=O)N(C)C(C)c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C20H21ClN2OS/c1-13-8-9-15(12-16(13)21)10-11-19(24)23(3)14(2)20-22-17-6-4-5-7-18(17)25-20/h4-9,12,14H,10-11H2,1-3H3
InChIKeyDTSGFLJMOWPCIC-UHFFFAOYSA-N
XLogP5.41
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide
CID 46452192
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]-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 75509985
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
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-chloro-5-methylphenoxy)-N-methylacetamide
CID 9406553
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-chloro-5-methylphenoxy)-N-methylacetamide
CID 9406552
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 17487018
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511706
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide (CID 24686395) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide is Cc1ccc(CCC(=O)N(C)C(C)c2nc3ccccc3s2)cc1Cl.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide?
The InChIKey is DTSGFLJMOWPCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS/c1-13-8-9-15(12-16(13)21)10-11-19(24)23(3)14(2)20-22-17-6-4-5-7-18(17)25-20/h4-9,12,14H,10-11H2,1-3H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide has a molecular weight of 372.92 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide is sourced from PubChem (CID 24686395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).