5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide

C21H15F2N3O2S2 — CID 55502401

IUPAC5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCNC(=O)C(NC(=O)c1ccc(-c2nc3ccccc3s2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H15F2N3O2S2/c1-24-20(28)18(11-6-7-12(22)13(23)10-11)26-19(27)16-8-9-17(29-16)21-25-14-4-2-3-5-15(14)30-21/h2-10,18H,1H3,(H,24,28)(H,26,27)
InChIKeyCLTXIBDBGQJGMT-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.52
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55502401) has the molecular formula C21H15F2N3O2S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID55502401
Molecular FormulaC21H15F2N3O2S2
Molecular Weight443.50 g/mol
Exact Mass443.06
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCNC(=O)C(NC(=O)c1ccc(-c2nc3ccccc3s2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H15F2N3O2S2/c1-24-20(28)18(11-6-7-12(22)13(23)10-11)26-19(27)16-8-9-17(29-16)21-25-14-4-2-3-5-15(14)30-21/h2-10,18H,1H3,(H,24,28)(H,26,27)
InChIKeyCLTXIBDBGQJGMT-UHFFFAOYSA-N
XLogP4.52
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 97061850
[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
N,5-bis(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5102836
5-(1,3-benzothiazol-2-yl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 4731587
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
1-(2-chlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55502265
5-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 4586039
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)thiophene-2-carboxamide
CID 4731603
N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 46463651
5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide
CID 4849926
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 55502073

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide (CID 55502401) is 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide is CNC(=O)C(NC(=O)c1ccc(-c2nc3ccccc3s2)s1)c1ccc(F)c(F)c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is CLTXIBDBGQJGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S2/c1-24-20(28)18(11-6-7-12(22)13(23)10-11)26-19(27)16-8-9-17(29-16)21-25-14-4-2-3-5-15(14)30-21/h2-10,18H,1H3,(H,24,28)(H,26,27).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55502401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).