2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole

C17H21N5O — CID 95316634

IUPAC2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole
SMILESCc1nc(C)n(C[C@@H]2CCCN(c3nc4ccccc4o3)C2)n1
InChIInChI=1S/C17H21N5O/c1-12-18-13(2)22(20-12)11-14-6-5-9-21(10-14)17-19-15-7-3-4-8-16(15)23-17/h3-4,7-8,14H,5-6,9-11H2,1-2H3/t14-/m1/s1
InChIKeyWQAUTEUKMVECIV-CQSZACIVSA-N
MW311.39 g/mol
LogP2.95
Rot. Bonds3

About 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole

2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole (PubChem CID 95316634) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole
PubChem CID95316634
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole
SMILESCc1nc(C)n(C[C@@H]2CCCN(c3nc4ccccc4o3)C2)n1
InChIInChI=1S/C17H21N5O/c1-12-18-13(2)22(20-12)11-14-6-5-9-21(10-14)17-19-15-7-3-4-8-16(15)23-17/h3-4,7-8,14H,5-6,9-11H2,1-2H3/t14-/m1/s1
InChIKeyWQAUTEUKMVECIV-CQSZACIVSA-N
XLogP2.95
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
CID 95289224
N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine
CID 62586348
2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole
CID 95978858
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole
CID 97211645
2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole
CID 158767798
4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 95345040
[1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887702
4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133460481
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
CID 95346703

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole (CID 95316634) is 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole is Cc1nc(C)n(C[C@@H]2CCCN(c3nc4ccccc4o3)C2)n1.
What is the InChIKey of 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole?
The InChIKey is WQAUTEUKMVECIV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-18-13(2)22(20-12)11-14-6-5-9-21(10-14)17-19-15-7-3-4-8-16(15)23-17/h3-4,7-8,14H,5-6,9-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole?
2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole has a molecular weight of 311.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 95316634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).