N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23F3N6OS2 — CID 31628736

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C21H23F3N6OS2/c1-14-12-32-19(25-14)26-18(31)13-33-20-28-27-17(11-29-9-5-2-6-10-29)30(20)16-8-4-3-7-15(16)21(22,23)24/h3-4,7-8,12H,2,5-6,9-11,13H2,1H3,(H,25,26,31)
InChIKeyYVFKZFWQCOSOFH-UHFFFAOYSA-N
MW496.58 g/mol
LogP4.77
Rot. Bonds7

About N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 31628736) has the molecular formula C21H23F3N6OS2 and a molecular weight of 496.58 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID31628736
Molecular FormulaC21H23F3N6OS2
Molecular Weight496.58 g/mol
Exact Mass496.13
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C21H23F3N6OS2/c1-14-12-32-19(25-14)26-18(31)13-33-20-28-27-17(11-29-9-5-2-6-10-29)30(20)16-8-4-3-7-15(16)21(22,23)24/h3-4,7-8,12H,2,5-6,9-11,13H2,1H3,(H,25,26,31)
InChIKeyYVFKZFWQCOSOFH-UHFFFAOYSA-N
XLogP4.77
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41289267
2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42426325
1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 134058268
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136992
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 31633806
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42982388
5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 60564838
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 37018549
2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2229393
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 26368790
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16571494

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 31628736) is N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1csc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YVFKZFWQCOSOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6OS2/c1-14-12-32-19(25-14)26-18(31)13-33-20-28-27-17(11-29-9-5-2-6-10-29)30(20)16-8-4-3-7-15(16)21(22,23)24/h3-4,7-8,12H,2,5-6,9-11,13H2,1H3,(H,25,26,31).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 496.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 31628736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).