N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide

C23H22FN5OS2 — CID 45233639

IUPACN-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cs1
InChIInChI=1S/C23H22FN5OS2/c1-15-25-20(14-31-15)22(30)26-19(12-16-8-4-3-5-9-16)21-27-28-23(29(21)2)32-13-17-10-6-7-11-18(17)24/h3-11,14,19H,12-13H2,1-2H3,(H,26,30)
InChIKeySJWIYYSIBGRLES-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.73
Rot. Bonds8

About N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 45233639) has the molecular formula C23H22FN5OS2 and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID45233639
Molecular FormulaC23H22FN5OS2
Molecular Weight467.60 g/mol
Exact Mass467.12
IUPAC NameN-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cs1
InChIInChI=1S/C23H22FN5OS2/c1-15-25-20(14-31-15)22(30)26-19(12-16-8-4-3-5-9-16)21-27-28-23(29(21)2)32-13-17-10-6-7-11-18(17)24/h3-11,14,19H,12-13H2,1-2H3,(H,26,30)
InChIKeySJWIYYSIBGRLES-UHFFFAOYSA-N
XLogP4.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 45179169
N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide
CID 26348249
N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide
CID 26350260
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 74501864
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 45200826
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide
CID 42449971
N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide
CID 26360215
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
2-fluoro-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3383377
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4035440
2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42739481

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 45233639) is N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cs1.
What is the InChIKey of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is SJWIYYSIBGRLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS2/c1-15-25-20(14-31-15)22(30)26-19(12-16-8-4-3-5-9-16)21-27-28-23(29(21)2)32-13-17-10-6-7-11-18(17)24/h3-11,14,19H,12-13H2,1-2H3,(H,26,30).
What are the key properties of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45233639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).