N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C20H15F2N3OS2 — CID 56536954

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)NC(C#N)c3ccc(F)cc3F)cc2)cs1
InChIInChI=1S/C20H15F2N3OS2/c1-12-24-15(10-27-12)11-28-16-5-2-13(3-6-16)20(26)25-19(9-23)17-7-4-14(21)8-18(17)22/h2-8,10,19H,11H2,1H3,(H,25,26)
InChIKeyIUFTVHUIDXTDCH-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.02
Rot. Bonds6

About N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 56536954) has the molecular formula C20H15F2N3OS2 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID56536954
Molecular FormulaC20H15F2N3OS2
Molecular Weight415.49 g/mol
Exact Mass415.06
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)NC(C#N)c3ccc(F)cc3F)cc2)cs1
InChIInChI=1S/C20H15F2N3OS2/c1-12-24-15(10-27-12)11-28-16-5-2-13(3-6-16)20(26)25-19(9-23)17-7-4-14(21)8-18(17)22/h2-8,10,19H,11H2,1H3,(H,25,26)
InChIKeyIUFTVHUIDXTDCH-UHFFFAOYSA-N
XLogP5.02
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55578525
N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 43042445
methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 95274624
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46603301
[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 24620693
N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 56584612
N-[cyano-(2,4-difluorophenyl)methyl]-4-phenylbenzamide
CID 56536876
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
N-(1-amino-4-methylpentan-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 119586766
N-[cyano-(2-fluorophenyl)methyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 56572139
N-[cyano-(2,4-difluorophenyl)methyl]-2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 56585491
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 56536954) is N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccc(C(=O)NC(C#N)c3ccc(F)cc3F)cc2)cs1.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is IUFTVHUIDXTDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS2/c1-12-24-15(10-27-12)11-28-16-5-2-13(3-6-16)20(26)25-19(9-23)17-7-4-14(21)8-18(17)22/h2-8,10,19H,11H2,1H3,(H,25,26).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 415.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 56536954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).