3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

C21H24N6OS2 — CID 14545042

IUPAC3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCc1nc2c(OCc3ccccc3)cccn2c1C(C)SCCNc1nsnc1N
InChIInChI=1S/C21H24N6OS2/c1-14-18(15(2)29-12-10-23-20-19(22)25-30-26-20)27-11-6-9-17(21(27)24-14)28-13-16-7-4-3-5-8-16/h3-9,11,15H,10,12-13H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeySSJACBUBZFJBLQ-UHFFFAOYSA-N
MW440.60 g/mol
LogP4.56
Rot. Bonds9

About 3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 14545042) has the molecular formula C21H24N6OS2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID14545042
Molecular FormulaC21H24N6OS2
Molecular Weight440.60 g/mol
Exact Mass440.15
IUPAC Name3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCc1nc2c(OCc3ccccc3)cccn2c1C(C)SCCNc1nsnc1N
InChIInChI=1S/C21H24N6OS2/c1-14-18(15(2)29-12-10-23-20-19(22)25-30-26-20)27-11-6-9-17(21(27)24-14)28-13-16-7-4-3-5-8-16/h3-9,11,15H,10,12-13H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeySSJACBUBZFJBLQ-UHFFFAOYSA-N
XLogP4.56
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (CID 14545042) is 3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is Cc1nc2c(OCc3ccccc3)cccn2c1C(C)SCCNc1nsnc1N.
What is the InChIKey of 3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is SSJACBUBZFJBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS2/c1-14-18(15(2)29-12-10-23-20-19(22)25-30-26-20)27-11-6-9-17(21(27)24-14)28-13-16-7-4-3-5-8-16/h3-9,11,15H,10,12-13H2,1-2H3,(H2,22,25)(H,23,26).
What are the key properties of 3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 440.60 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 14545042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).