(2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

C17H25N7O — CID 95342466

IUPAC(2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)[C@@H](C(=O)N1CCC(N(C)c2cccnn2)CC1)n1cncn1
InChIInChI=1S/C17H25N7O/c1-13(2)16(24-12-18-11-20-24)17(25)23-9-6-14(7-10-23)22(3)15-5-4-8-19-21-15/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3/t16-/m0/s1
InChIKeyXBVKZSYRYJBORQ-INIZCTEOSA-N
MW343.44 g/mol
LogP1.39
Rot. Bonds5

About (2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

(2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 95342466) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is (2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID95342466
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name(2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)[C@@H](C(=O)N1CCC(N(C)c2cccnn2)CC1)n1cncn1
InChIInChI=1S/C17H25N7O/c1-13(2)16(24-12-18-11-20-24)17(25)23-9-6-14(7-10-23)22(3)15-5-4-8-19-21-15/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3/t16-/m0/s1
InChIKeyXBVKZSYRYJBORQ-INIZCTEOSA-N
XLogP1.39
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of (2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (CID 95342466) is (2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for (2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for (2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is CC(C)[C@@H](C(=O)N1CCC(N(C)c2cccnn2)CC1)n1cncn1.
What is the InChIKey of (2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is XBVKZSYRYJBORQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N7O/c1-13(2)16(24-12-18-11-20-24)17(25)23-9-6-14(7-10-23)22(3)15-5-4-8-19-21-15/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
(2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 343.44 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 95342466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).