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

C25H32FN5O2S — CID 25384195

IUPACN-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C25H32FN5O2S/c1-16(30(5)6)23-28-29-24(31(23)19-11-9-18(26)10-12-19)34-15-22(32)27-20-14-17(25(2,3)4)8-13-21(20)33-7/h8-14,16H,15H2,1-7H3,(H,27,32)/t16-/m1/s1
InChIKeyNDAKPZUJIFSTFA-MRXNPFEDSA-N
MW485.63 g/mol
LogP5.07
Rot. Bonds8

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

N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 25384195) has the molecular formula C25H32FN5O2S and a molecular weight of 485.63 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID25384195
Molecular FormulaC25H32FN5O2S
Molecular Weight485.63 g/mol
Exact Mass485.23
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C25H32FN5O2S/c1-16(30(5)6)23-28-29-24(31(23)19-11-9-18(26)10-12-19)34-15-22(32)27-20-14-17(25(2,3)4)8-13-21(20)33-7/h8-14,16H,15H2,1-7H3,(H,27,32)/t16-/m1/s1
InChIKeyNDAKPZUJIFSTFA-MRXNPFEDSA-N
XLogP5.07
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[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-[(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-propylacetamide
CID 7249581
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
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-[[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
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 4518950
N'-[2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 40935203
N-(2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307040
N-cycloheptyl-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249797
N-(2,5-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869492

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 25384195) is N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NDAKPZUJIFSTFA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H32FN5O2S/c1-16(30(5)6)23-28-29-24(31(23)19-11-9-18(26)10-12-19)34-15-22(32)27-20-14-17(25(2,3)4)8-13-21(20)33-7/h8-14,16H,15H2,1-7H3,(H,27,32)/t16-/m1/s1.
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 25384195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).