N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide

C20H18N2OS2 — CID 24503789

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N(C)C(C)c2nc3ccccc3s2)sc2ccccc12
InChIInChI=1S/C20H18N2OS2/c1-12-14-8-4-6-10-16(14)24-18(12)20(23)22(3)13(2)19-21-15-9-5-7-11-17(15)25-19/h4-11,13H,1-3H3
InChIKeyNFWJVLHMNIHIGR-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.65
Rot. Bonds3

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 24503789) has the molecular formula C20H18N2OS2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
PubChem CID24503789
Molecular FormulaC20H18N2OS2
Molecular Weight366.51 g/mol
Exact Mass366.09
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N(C)C(C)c2nc3ccccc3s2)sc2ccccc12
InChIInChI=1S/C20H18N2OS2/c1-12-14-8-4-6-10-16(14)24-18(12)20(23)22(3)13(2)19-21-15-9-5-7-11-17(15)25-19/h4-11,13H,1-3H3
InChIKeyNFWJVLHMNIHIGR-UHFFFAOYSA-N
XLogP5.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-dimethyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 78844061
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
CID 9469563
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 9469242
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-4-methoxy-N-methylbenzamide
CID 9469273
(2S)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-phenylsulfanylpropanamide
CID 9468945
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide (CID 24503789) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)N(C)C(C)c2nc3ccccc3s2)sc2ccccc12.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide?
The InChIKey is NFWJVLHMNIHIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS2/c1-12-14-8-4-6-10-16(14)24-18(12)20(23)22(3)13(2)19-21-15-9-5-7-11-17(15)25-19/h4-11,13H,1-3H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 5.65, 3 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]-N,3-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24503789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).