2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C24H27FN6O2S — CID 40968617

IUPAC2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESC[C@H](c1nnc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C24H27FN6O2S/c1-16(29(2)3)23-27-28-24(31(23)20-10-6-17(25)7-11-20)34-15-21(32)26-18-8-12-19(13-9-18)30-14-4-5-22(30)33/h6-13,16H,4-5,14-15H2,1-3H3,(H,26,32)/t16-/m1/s1
InChIKeyRUEPKGZMZGQDBI-MRXNPFEDSA-N
MW482.59 g/mol
LogP3.89
Rot. Bonds8

About 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 40968617) has the molecular formula C24H27FN6O2S and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
PubChem CID40968617
Molecular FormulaC24H27FN6O2S
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC Name2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESC[C@H](c1nnc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C24H27FN6O2S/c1-16(29(2)3)23-27-28-24(31(23)20-10-6-17(25)7-11-20)34-15-21(32)26-18-8-12-19(13-9-18)30-14-4-5-22(30)33/h6-13,16H,4-5,14-15H2,1-3H3,(H,26,32)/t16-/m1/s1
InChIKeyRUEPKGZMZGQDBI-MRXNPFEDSA-N
XLogP3.89
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 7249615
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25380155
2-(4-fluorophenyl)sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8747158
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 25471921
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 4518950
N-cycloheptyl-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249797
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 25329223
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-triiodophenyl)acetamide
CID 99676063
2-[[2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41103046

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 40968617) is 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide is C[C@H](c1nnc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)n1-c1ccc(F)cc1)N(C)C.
What is the InChIKey of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is RUEPKGZMZGQDBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27FN6O2S/c1-16(29(2)3)23-27-28-24(31(23)20-10-6-17(25)7-11-20)34-15-21(32)26-18-8-12-19(13-9-18)30-14-4-5-22(30)33/h6-13,16H,4-5,14-15H2,1-3H3,(H,26,32)/t16-/m1/s1.
What are the key properties of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 482.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 40968617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).