2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C22H23ClFN5O2S — CID 124551829

IUPAC2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C
InChIInChI=1S/C22H23ClFN5O2S/c1-13(2)19(26-21(31)16-6-4-5-7-17(16)23)20-27-28-22(29(20)3)32-12-18(30)25-15-10-8-14(24)9-11-15/h4-11,13,19H,12H2,1-3H3,(H,25,30)(H,26,31)/t19-/m1/s1
InChIKeyOUEULKNUCTXEPW-LJQANCHMSA-N
MW475.98 g/mol
LogP4.47
Rot. Bonds8

About 2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 124551829) has the molecular formula C22H23ClFN5O2S and a molecular weight of 475.98 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID124551829
Molecular FormulaC22H23ClFN5O2S
Molecular Weight475.98 g/mol
Exact Mass475.12
IUPAC Name2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C
InChIInChI=1S/C22H23ClFN5O2S/c1-13(2)19(26-21(31)16-6-4-5-7-17(16)23)20-27-28-22(29(20)3)32-12-18(30)25-15-10-8-14(24)9-11-15/h4-11,13,19H,12H2,1-3H3,(H,25,30)(H,26,31)/t19-/m1/s1
InChIKeyOUEULKNUCTXEPW-LJQANCHMSA-N
XLogP4.47
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359057
2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 41140574
2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126366402
methyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363167
2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126350718
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124548895
4-fluoro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 990224
N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
CID 126359410
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
4-chloro-N-[(1S)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126362593
2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126362331
2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359868

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 124551829) is 2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C.
What is the InChIKey of 2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is OUEULKNUCTXEPW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23ClFN5O2S/c1-13(2)19(26-21(31)16-6-4-5-7-17(16)23)20-27-28-22(29(20)3)32-12-18(30)25-15-10-8-14(24)9-11-15/h4-11,13,19H,12H2,1-3H3,(H,25,30)(H,26,31)/t19-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 475.98 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 124551829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).