2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide

C23H26F2N6O2S — CID 34504902

IUPAC2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3)n2C)cc1
InChIInChI=1S/C23H26F2N6O2S/c1-4-31(5-2)17-9-6-15(7-10-17)22-28-29-23(30(22)3)34-14-21(33)26-13-20(32)27-16-8-11-18(24)19(25)12-16/h6-12H,4-5,13-14H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyVAKLYMFIJXCTFR-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.45
Rot. Bonds10

About 2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide

2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide (PubChem CID 34504902) has the molecular formula C23H26F2N6O2S and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
PubChem CID34504902
Molecular FormulaC23H26F2N6O2S
Molecular Weight488.56 g/mol
Exact Mass488.18
IUPAC Name2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3)n2C)cc1
InChIInChI=1S/C23H26F2N6O2S/c1-4-31(5-2)17-9-6-15(7-10-17)22-28-29-23(30(22)3)34-14-21(33)26-13-20(32)27-16-8-11-18(24)19(25)12-16/h6-12H,4-5,13-14H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyVAKLYMFIJXCTFR-UHFFFAOYSA-N
XLogP3.45
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-ethylphenyl)acetamide
CID 34504916
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3388593
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 30309426
N-[4-[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 30309473
N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19641802
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 19641780
2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17264813
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 34504974
N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18275659
2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34772626
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55862302

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide (CID 34504902) is 2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide is CCN(CC)c1ccc(-c2nnc(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3)n2C)cc1.
What is the InChIKey of 2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is VAKLYMFIJXCTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2S/c1-4-31(5-2)17-9-6-15(7-10-17)22-28-29-23(30(22)3)34-14-21(33)26-13-20(32)27-16-8-11-18(24)19(25)12-16/h6-12H,4-5,13-14H2,1-3H3,(H,26,33)(H,27,32).
What are the key properties of 2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 488.56 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 34504902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).