N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide

C25H21F2N3O2S — CID 55540095

IUPACN-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESCc1ccccc1N(C(=O)CCCNC(=O)c1ccc(F)cc1F)c1nc2ccccc2s1
InChIInChI=1S/C25H21F2N3O2S/c1-16-7-2-4-9-21(16)30(25-29-20-8-3-5-10-22(20)33-25)23(31)11-6-14-28-24(32)18-13-12-17(26)15-19(18)27/h2-5,7-10,12-13,15H,6,11,14H2,1H3,(H,28,32)
InChIKeyPFYRCAKDBCIKQY-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.76
Rot. Bonds7

About N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 55540095) has the molecular formula C25H21F2N3O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID55540095
Molecular FormulaC25H21F2N3O2S
Molecular Weight465.53 g/mol
Exact Mass465.13
IUPAC NameN-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESCc1ccccc1N(C(=O)CCCNC(=O)c1ccc(F)cc1F)c1nc2ccccc2s1
InChIInChI=1S/C25H21F2N3O2S/c1-16-7-2-4-9-21(16)30(25-29-20-8-3-5-10-22(20)33-25)23(31)11-6-14-28-24(32)18-13-12-17(26)15-19(18)27/h2-5,7-10,12-13,15H,6,11,14H2,1H3,(H,28,32)
InChIKeyPFYRCAKDBCIKQY-UHFFFAOYSA-N
XLogP5.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 24657044
2,4-difluoro-N-[4-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-oxobutyl]benzamide
CID 38692816
N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 8582567
2,4-difluoro-N-[4-[2-hydroxyethyl(methyl)amino]-4-oxobutyl]benzamide
CID 110886148
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 55462709
N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide
CID 55333622
2,4-difluoro-N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51192745
N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide
CID 55381162
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)furan-2-carboxamide
CID 52533642
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931
2,4-difluoro-N-[4-[methyl-[1-(4-methylphenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 134054376
N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 24593276

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide (CID 55540095) is N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide is Cc1ccccc1N(C(=O)CCCNC(=O)c1ccc(F)cc1F)c1nc2ccccc2s1.
What is the InChIKey of N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is PFYRCAKDBCIKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2S/c1-16-7-2-4-9-21(16)30(25-29-20-8-3-5-10-22(20)33-25)23(31)11-6-14-28-24(32)18-13-12-17(26)15-19(18)27/h2-5,7-10,12-13,15H,6,11,14H2,1H3,(H,28,32).
What are the key properties of N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 465.53 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 55540095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).