1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

C24H24N6OS2 — CID 4876176

IUPAC1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nnc(SCc2cnc(-c3ccccc3)s2)n1-c1ccccn1
InChIInChI=1S/C24H24N6OS2/c31-22-12-5-2-8-14-29(22)16-21-27-28-24(30(21)20-11-6-7-13-25-20)32-17-19-15-26-23(33-19)18-9-3-1-4-10-18/h1,3-4,6-7,9-11,13,15H,2,5,8,12,14,16-17H2
InChIKeyLOVIAKHRUOVCIP-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.98
Rot. Bonds7

About 1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one (PubChem CID 4876176) has the molecular formula C24H24N6OS2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
PubChem CID4876176
Molecular FormulaC24H24N6OS2
Molecular Weight476.63 g/mol
Exact Mass476.15
IUPAC Name1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nnc(SCc2cnc(-c3ccccc3)s2)n1-c1ccccn1
InChIInChI=1S/C24H24N6OS2/c31-22-12-5-2-8-14-29(22)16-21-27-28-24(30(21)20-11-6-7-13-25-20)32-17-19-15-26-23(33-19)18-9-3-1-4-10-18/h1,3-4,6-7,9-11,13,15H,2,5,8,12,14,16-17H2
InChIKeyLOVIAKHRUOVCIP-UHFFFAOYSA-N
XLogP4.98
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one (CID 4876176) is 1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one is O=C1CCCCCN1Cc1nnc(SCc2cnc(-c3ccccc3)s2)n1-c1ccccn1.
What is the InChIKey of 1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The InChIKey is LOVIAKHRUOVCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS2/c31-22-12-5-2-8-14-29(22)16-21-27-28-24(30(21)20-11-6-7-13-25-20)32-17-19-15-26-23(33-19)18-9-3-1-4-10-18/h1,3-4,6-7,9-11,13,15H,2,5,8,12,14,16-17H2.
What are the key properties of 1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one has a molecular weight of 476.63 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one is sourced from PubChem (CID 4876176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).