[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

C19H25N7O2 — CID 97197120

IUPAC[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)no1
InChIInChI=1S/C19H25N7O2/c1-3-5-15-10-16(23-28-15)19(27)26-8-4-6-14(11-26)18-22-21-17(24(18)2)12-25-9-7-20-13-25/h7,9-10,13-14H,3-6,8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyLYSFRIOANCIIJR-AWEZNQCLSA-N
MW383.46 g/mol
LogP2.02
Rot. Bonds6

About [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (PubChem CID 97197120) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
PubChem CID97197120
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)no1
InChIInChI=1S/C19H25N7O2/c1-3-5-15-10-16(23-28-15)19(27)26-8-4-6-14(11-26)18-22-21-17(24(18)2)12-25-9-7-20-13-25/h7,9-10,13-14H,3-6,8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyLYSFRIOANCIIJR-AWEZNQCLSA-N
XLogP2.02
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 72905802
(4-hydroxyphenyl)-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97201120
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72887826
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 97203424
(2,6-difluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97203510
(3-hydroxy-2-pyridinyl)-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72940615
(1-ethylpyrazol-4-yl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97210152
(3-fluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97188048
2-ethoxy-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72902158
5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 97201324
(3S)-N-cyclohexyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97190758

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (CID 97197120) is [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is CCCc1cc(C(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)no1.
What is the InChIKey of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The InChIKey is LYSFRIOANCIIJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-3-5-15-10-16(23-28-15)19(27)26-8-4-6-14(11-26)18-22-21-17(24(18)2)12-25-9-7-20-13-25/h7,9-10,13-14H,3-6,8,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone has a molecular weight of 383.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 97197120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).