2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide

C22H22N6OS2 — CID 46305819

IUPAC2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1ccc(-c2csc(NC(=O)C(C)n3c(N)nnc3SCc3ccccc3)n2)cc1
InChIInChI=1S/C22H22N6OS2/c1-14-8-10-17(11-9-14)18-13-30-21(24-18)25-19(29)15(2)28-20(23)26-27-22(28)31-12-16-6-4-3-5-7-16/h3-11,13,15H,12H2,1-2H3,(H2,23,26)(H,24,25,29)
InChIKeyHHKLAXGQYYNYPE-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.78
Rot. Bonds7

About 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide

2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 46305819) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID46305819
Molecular FormulaC22H22N6OS2
Molecular Weight450.59 g/mol
Exact Mass450.13
IUPAC Name2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1ccc(-c2csc(NC(=O)C(C)n3c(N)nnc3SCc3ccccc3)n2)cc1
InChIInChI=1S/C22H22N6OS2/c1-14-8-10-17(11-9-14)18-13-30-21(24-18)25-19(29)15(2)28-20(23)26-27-22(28)31-12-16-6-4-3-5-7-16/h3-11,13,15H,12H2,1-2H3,(H2,23,26)(H,24,25,29)
InChIKeyHHKLAXGQYYNYPE-UHFFFAOYSA-N
XLogP4.78
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 46305592
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 46306243
ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306475
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4013035
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 46305646
ethyl 2-[[5-amino-4-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306575
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677
2-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 896069
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)propanamide;hydrochloride
CID 153333164
N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 43951129
2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19636465

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide (CID 46305819) is 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide is Cc1ccc(-c2csc(NC(=O)C(C)n3c(N)nnc3SCc3ccccc3)n2)cc1.
What is the InChIKey of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is HHKLAXGQYYNYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-14-8-10-17(11-9-14)18-13-30-21(24-18)25-19(29)15(2)28-20(23)26-27-22(28)31-12-16-6-4-3-5-7-16/h3-11,13,15H,12H2,1-2H3,(H2,23,26)(H,24,25,29).
What are the key properties of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide?
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 450.59 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 46305819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).