N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide

C24H28FN5O2S — CID 126067723

IUPACN-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)C(C)C)c1
InChIInChI=1S/C24H28FN5O2S/c1-14(2)21(27-23(32)17-9-6-8-15(3)12-17)22-28-29-24(30(22)5)33-13-20(31)26-19-11-7-10-18(25)16(19)4/h6-12,14,21H,13H2,1-5H3,(H,26,31)(H,27,32)/t21-/m1/s1
InChIKeyZGYYAWRRCQGFDN-OAQYLSRUSA-N
MW469.59 g/mol
LogP4.43
Rot. Bonds8

About N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide

N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (PubChem CID 126067723) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
PubChem CID126067723
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC NameN-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)C(C)C)c1
InChIInChI=1S/C24H28FN5O2S/c1-14(2)21(27-23(32)17-9-6-8-15(3)12-17)22-28-29-24(30(22)5)33-13-20(31)26-19-11-7-10-18(25)16(19)4/h6-12,14,21H,13H2,1-5H3,(H,26,31)(H,27,32)/t21-/m1/s1
InChIKeyZGYYAWRRCQGFDN-OAQYLSRUSA-N
XLogP4.43
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126155085
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126063156
N-[1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 4138074
N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126060181
N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126060944
N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126062117
N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126065501
N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126168628
3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126361825
3-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126332979
N-[1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 2945843
N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124525899

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (CID 126067723) is N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)C(C)C)c1.
What is the InChIKey of N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
The InChIKey is ZGYYAWRRCQGFDN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c1-14(2)21(27-23(32)17-9-6-8-15(3)12-17)22-28-29-24(30(22)5)33-13-20(31)26-19-11-7-10-18(25)16(19)4/h6-12,14,21H,13H2,1-5H3,(H,26,31)(H,27,32)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide has a molecular weight of 469.59 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is sourced from PubChem (CID 126067723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).