N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide

C21H18N2OS — CID 8820294

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H18N2OS/c1-14(20-22-18-9-5-6-10-19(18)25-20)23(2)21(24)17-12-11-15-7-3-4-8-16(15)13-17/h3-14H,1-2H3/t14-/m0/s1
InChIKeyRERWZQIAUJQDFO-AWEZNQCLSA-N
MW346.45 g/mol
LogP5.28
Rot. Bonds3

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide (PubChem CID 8820294) has the molecular formula C21H18N2OS and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
PubChem CID8820294
Molecular FormulaC21H18N2OS
Molecular Weight346.45 g/mol
Exact Mass346.11
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H18N2OS/c1-14(20-22-18-9-5-6-10-19(18)25-20)23(2)21(24)17-12-11-15-7-3-4-8-16(15)13-17/h3-14H,1-2H3/t14-/m0/s1
InChIKeyRERWZQIAUJQDFO-AWEZNQCLSA-N
XLogP5.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylnaphthalene-2-carboxamide
CID 9406136
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide
CID 39965479
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
CID 9469563
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46452312
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(tetrazol-1-yl)benzamide
CID 9398603
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 41104946
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-4-methoxy-N-methylbenzamide
CID 9469273
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide
CID 25407589
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
CID 9469406
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46452295

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide (CID 8820294) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide?
The InChIKey is RERWZQIAUJQDFO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-14(20-22-18-9-5-6-10-19(18)25-20)23(2)21(24)17-12-11-15-7-3-4-8-16(15)13-17/h3-14H,1-2H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 8820294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).