(2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C16H23N7O — CID 95342369

IUPAC(2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(N(C)C2CCN(C(=O)[C@H](C)n3cncn3)CC2)nn1
InChIInChI=1S/C16H23N7O/c1-12-4-5-15(20-19-12)21(3)14-6-8-22(9-7-14)16(24)13(2)23-11-17-10-18-23/h4-5,10-11,13-14H,6-9H2,1-3H3/t13-/m0/s1
InChIKeyGYTYDQQFZFQMQJ-ZDUSSCGKSA-N
MW329.41 g/mol
LogP1.06
Rot. Bonds4

About (2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 95342369) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is (2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID95342369
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name(2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(N(C)C2CCN(C(=O)[C@H](C)n3cncn3)CC2)nn1
InChIInChI=1S/C16H23N7O/c1-12-4-5-15(20-19-12)21(3)14-6-8-22(9-7-14)16(24)13(2)23-11-17-10-18-23/h4-5,10-11,13-14H,6-9H2,1-3H3/t13-/m0/s1
InChIKeyGYTYDQQFZFQMQJ-ZDUSSCGKSA-N
XLogP1.06
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 95342369) is (2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is Cc1ccc(N(C)C2CCN(C(=O)[C@H](C)n3cncn3)CC2)nn1.
What is the InChIKey of (2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is GYTYDQQFZFQMQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N7O/c1-12-4-5-15(20-19-12)21(3)14-6-8-22(9-7-14)16(24)13(2)23-11-17-10-18-23/h4-5,10-11,13-14H,6-9H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 329.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 95342369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).