2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole

C16H19N5O — CID 97211645

IUPAC2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole
SMILESCCn1cnnc1[C@H]1CCCN(c2nc3ccccc3o2)C1
InChIInChI=1S/C16H19N5O/c1-2-20-11-17-19-15(20)12-6-5-9-21(10-12)16-18-13-7-3-4-8-14(13)22-16/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/t12-/m0/s1
InChIKeyYEATZLXDRNJXET-LBPRGKRZSA-N
MW297.36 g/mol
LogP2.82
Rot. Bonds3

About 2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole

2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole (PubChem CID 97211645) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole
PubChem CID97211645
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole
SMILESCCn1cnnc1[C@H]1CCCN(c2nc3ccccc3o2)C1
InChIInChI=1S/C16H19N5O/c1-2-20-11-17-19-15(20)12-6-5-9-21(10-12)16-18-13-7-3-4-8-14(13)22-16/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/t12-/m0/s1
InChIKeyYEATZLXDRNJXET-LBPRGKRZSA-N
XLogP2.82
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole (CID 97211645) is 2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole is CCn1cnnc1[C@H]1CCCN(c2nc3ccccc3o2)C1.
What is the InChIKey of 2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole?
The InChIKey is YEATZLXDRNJXET-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5O/c1-2-20-11-17-19-15(20)12-6-5-9-21(10-12)16-18-13-7-3-4-8-14(13)22-16/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole?
2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole has a molecular weight of 297.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 97211645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).