4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine

C22H20N4OS2 — CID 16660508

IUPAC4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1csc(Nc2ncc(SCc3ccncc3)cc2OCc2ccccc2)n1
InChIInChI=1S/C22H20N4OS2/c1-16-14-29-22(25-16)26-21-20(27-13-17-5-3-2-4-6-17)11-19(12-24-21)28-15-18-7-9-23-10-8-18/h2-12,14H,13,15H2,1H3,(H,24,25,26)
InChIKeyQXKUMITULCMRPF-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.86
Rot. Bonds8

About 4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine

4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 16660508) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine
PubChem CID16660508
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1csc(Nc2ncc(SCc3ccncc3)cc2OCc2ccccc2)n1
InChIInChI=1S/C22H20N4OS2/c1-16-14-29-22(25-16)26-21-20(27-13-17-5-3-2-4-6-17)11-19(12-24-21)28-15-18-7-9-23-10-8-18/h2-12,14H,13,15H2,1H3,(H,24,25,26)
InChIKeyQXKUMITULCMRPF-UHFFFAOYSA-N
XLogP5.86
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine (CID 16660508) is 4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine is Cc1csc(Nc2ncc(SCc3ccncc3)cc2OCc2ccccc2)n1.
What is the InChIKey of 4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is QXKUMITULCMRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-16-14-29-22(25-16)26-21-20(27-13-17-5-3-2-4-6-17)11-19(12-24-21)28-15-18-7-9-23-10-8-18/h2-12,14H,13,15H2,1H3,(H,24,25,26).
What are the key properties of 4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine?
4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 420.56 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-phenylmethoxy-5-(pyridin-4-ylmethylsulfanyl)-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 16660508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).