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

C17H23N7O — CID 97201324

IUPAC5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CN2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)on1
InChIInChI=1S/C17H23N7O/c1-13-8-15(25-21-13)10-23-6-3-4-14(9-23)17-20-19-16(22(17)2)11-24-7-5-18-12-24/h5,7-8,12,14H,3-4,6,9-11H2,1-2H3/t14-/m0/s1
InChIKeyJXQZGARMECNMKQ-AWEZNQCLSA-N
MW341.42 g/mol
LogP1.74
Rot. Bonds5

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

5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 97201324) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID97201324
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CN2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)on1
InChIInChI=1S/C17H23N7O/c1-13-8-15(25-21-13)10-23-6-3-4-14(9-23)17-20-19-16(22(17)2)11-24-7-5-18-12-24/h5,7-8,12,14H,3-4,6,9-11H2,1-2H3/t14-/m0/s1
InChIKeyJXQZGARMECNMKQ-AWEZNQCLSA-N
XLogP1.74
TPSA77.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-5-[[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole
CID 70749973
4-[[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97149770
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 72916662
1-[(2-ethylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72865571
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]acetic acid
CID 72868361
(3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 97201816
[(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
1-[(2-chlorophenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72917971
(3S)-1-cycloheptyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 97188602
3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine
CID 97204162
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72905278
1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72867858

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 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) is 5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole is Cc1cc(CN2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)on1.
What is the InChIKey of 5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is JXQZGARMECNMKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N7O/c1-13-8-15(25-21-13)10-23-6-3-4-14(9-23)17-20-19-16(22(17)2)11-24-7-5-18-12-24/h5,7-8,12,14H,3-4,6,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole?
5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 341.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 97201324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).