N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine

C23H25N5OS2 — CID 72703061

IUPACN-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)c1csc(Nc2ncc(SCCn3ccnc3)cc2OCc2ccccc2)n1
InChIInChI=1S/C23H25N5OS2/c1-17(2)20-15-31-23(26-20)27-22-21(29-14-18-6-4-3-5-7-18)12-19(13-25-22)30-11-10-28-9-8-24-16-28/h3-9,12-13,15-17H,10-11,14H2,1-2H3,(H,25,26,27)
InChIKeySNXVAXLZSJDZMV-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.97
Rot. Bonds10

About N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine

N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 72703061) has the molecular formula C23H25N5OS2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine
PubChem CID72703061
Molecular FormulaC23H25N5OS2
Molecular Weight451.62 g/mol
Exact Mass451.15
IUPAC NameN-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)c1csc(Nc2ncc(SCCn3ccnc3)cc2OCc2ccccc2)n1
InChIInChI=1S/C23H25N5OS2/c1-17(2)20-15-31-23(26-20)27-22-21(29-14-18-6-4-3-5-7-18)12-19(13-25-22)30-11-10-28-9-8-24-16-28/h3-9,12-13,15-17H,10-11,14H2,1-2H3,(H,25,26,27)
InChIKeySNXVAXLZSJDZMV-UHFFFAOYSA-N
XLogP5.97
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine (CID 72703061) is N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine is CC(C)c1csc(Nc2ncc(SCCn3ccnc3)cc2OCc2ccccc2)n1.
What is the InChIKey of N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is SNXVAXLZSJDZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS2/c1-17(2)20-15-31-23(26-20)27-22-21(29-14-18-6-4-3-5-7-18)12-19(13-25-22)30-11-10-28-9-8-24-16-28/h3-9,12-13,15-17H,10-11,14H2,1-2H3,(H,25,26,27).
What are the key properties of N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine?
N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 451.62 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-imidazol-1-ylethylsulfanyl)-3-phenylmethoxy-2-pyridinyl]-4-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 72703061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).