N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide

C20H17FN2O2S2 — CID 24549964

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N(C)Cc2nc3ccccc3s2)sc2cccc(F)c12
InChIInChI=1S/C20H17FN2O2S2/c1-23(10-17-22-14-7-3-4-8-15(14)26-17)20(24)19-12(11-25-2)18-13(21)6-5-9-16(18)27-19/h3-9H,10-11H2,1-2H3
InChIKeyBVUDDULKMYJJAA-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.07
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 24549964) has the molecular formula C20H17FN2O2S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID24549964
Molecular FormulaC20H17FN2O2S2
Molecular Weight400.50 g/mol
Exact Mass400.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N(C)Cc2nc3ccccc3s2)sc2cccc(F)c12
InChIInChI=1S/C20H17FN2O2S2/c1-23(10-17-22-14-7-3-4-8-15(14)26-17)20(24)19-12(11-25-2)18-13(21)6-5-9-16(18)27-19/h3-9H,10-11H2,1-2H3
InChIKeyBVUDDULKMYJJAA-UHFFFAOYSA-N
XLogP5.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 31235182
4-fluoro-3-(methoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 31151636
4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 55881074
N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 137289760
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 134052686
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55717609
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 62793434
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N-(1,3-benzothiazol-2-ylmethyl)-2,4-dichloro-5-fluoro-N-methylbenzamide
CID 41440557
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide (CID 24549964) is N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide is COCc1c(C(=O)N(C)Cc2nc3ccccc3s2)sc2cccc(F)c12.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is BVUDDULKMYJJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S2/c1-23(10-17-22-14-7-3-4-8-15(14)26-17)20(24)19-12(11-25-2)18-13(21)6-5-9-16(18)27-19/h3-9H,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24549964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).