5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine

C19H25N7OS2 — CID 21256944

IUPAC5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine
SMILESCSc1nc(N)n(-c2nnc(-c3ccccc3OCCCN3CCCCC3)s2)n1
InChIInChI=1S/C19H25N7OS2/c1-28-18-21-17(20)26(24-18)19-23-22-16(29-19)14-8-3-4-9-15(14)27-13-7-12-25-10-5-2-6-11-25/h3-4,8-9H,2,5-7,10-13H2,1H3,(H2,20,21,24)
InChIKeyYHSSKUPCFJZHPG-UHFFFAOYSA-N
MW431.59 g/mol
LogP3.34
Rot. Bonds8

About 5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine

5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine (PubChem CID 21256944) has the molecular formula C19H25N7OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine
PubChem CID21256944
Molecular FormulaC19H25N7OS2
Molecular Weight431.59 g/mol
Exact Mass431.16
IUPAC Name5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine
SMILESCSc1nc(N)n(-c2nnc(-c3ccccc3OCCCN3CCCCC3)s2)n1
InChIInChI=1S/C19H25N7OS2/c1-28-18-21-17(20)26(24-18)19-23-22-16(29-19)14-8-3-4-9-15(14)27-13-7-12-25-10-5-2-6-11-25/h3-4,8-9H,2,5-7,10-13H2,1H3,(H2,20,21,24)
InChIKeyYHSSKUPCFJZHPG-UHFFFAOYSA-N
XLogP3.34
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine
CID 21256987
2-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-amine
CID 21256901
2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol
CID 135549360
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
2,4-diamino-6-[2-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397669
4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine
CID 175835761
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
[2-(3-piperidin-1-ylpropoxy)phenyl]methylidenehydrazine
CID 168530377
1-[3-(2-ethylsulfanylphenoxy)propyl]piperidine
CID 100673269
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine (CID 21256944) is 5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine is CSc1nc(N)n(-c2nnc(-c3ccccc3OCCCN3CCCCC3)s2)n1.
What is the InChIKey of 5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine?
The InChIKey is YHSSKUPCFJZHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS2/c1-28-18-21-17(20)26(24-18)19-23-22-16(29-19)14-8-3-4-9-15(14)27-13-7-12-25-10-5-2-6-11-25/h3-4,8-9H,2,5-7,10-13H2,1H3,(H2,20,21,24).
What are the key properties of 5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine?
5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine has a molecular weight of 431.59 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[5-[2-(3-piperidin-1-ylpropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 21256944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).