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

C18H22N6OS2 — CID 46305592

IUPAC2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
SMILESCCSc1nnc(N)n1C(CC)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C18H22N6OS2/c1-4-14(24-16(19)22-23-18(24)26-5-2)15(25)21-17-20-13(10-27-17)12-8-6-11(3)7-9-12/h6-10,14H,4-5H2,1-3H3,(H2,19,22)(H,20,21,25)
InChIKeyYLWANCJYMXBUOD-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.99
Rot. Bonds7

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

2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 46305592) has the molecular formula C18H22N6OS2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
PubChem CID46305592
Molecular FormulaC18H22N6OS2
Molecular Weight402.55 g/mol
Exact Mass402.13
IUPAC Name2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
SMILESCCSc1nnc(N)n1C(CC)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C18H22N6OS2/c1-4-14(24-16(19)22-23-18(24)26-5-2)15(25)21-17-20-13(10-27-17)12-8-6-11(3)7-9-12/h6-10,14H,4-5H2,1-3H3,(H2,19,22)(H,20,21,25)
InChIKeyYLWANCJYMXBUOD-UHFFFAOYSA-N
XLogP3.99
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 46306243
ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305601
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 46305819
2-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 896069
ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305444
2-(4-methyl-2-oxoquinolin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 46301098
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
CID 46306185
methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306405
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-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4013035

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide (CID 46305592) is 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide is CCSc1nnc(N)n1C(CC)C(=O)Nc1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is YLWANCJYMXBUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS2/c1-4-14(24-16(19)22-23-18(24)26-5-2)15(25)21-17-20-13(10-27-17)12-8-6-11(3)7-9-12/h6-10,14H,4-5H2,1-3H3,(H2,19,22)(H,20,21,25).
What are the key properties of 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide?
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 402.55 g/mol, XLogP of 3.99, 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-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 46305592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).