1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea

C20H28N6O2 — CID 166210500

IUPAC1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C20H28N6O2/c27-20(21-11-15-2-1-3-17(10-15)19-22-14-23-25-19)24-18-4-7-26(8-5-18)12-16-6-9-28-13-16/h1-3,10,14,16,18H,4-9,11-13H2,(H2,21,24,27)(H,22,23,25)
InChIKeyKIOVVPBKROSKGQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.77
Rot. Bonds6

About 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea

1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea (PubChem CID 166210500) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
PubChem CID166210500
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C20H28N6O2/c27-20(21-11-15-2-1-3-17(10-15)19-22-14-23-25-19)24-18-4-7-26(8-5-18)12-16-6-9-28-13-16/h1-3,10,14,16,18H,4-9,11-13H2,(H2,21,24,27)(H,22,23,25)
InChIKeyKIOVVPBKROSKGQ-UHFFFAOYSA-N
XLogP1.77
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea (CID 166210500) is 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea is O=C(NCc1cccc(-c2ncn[nH]2)c1)NC1CCN(CC2CCOC2)CC1.
What is the InChIKey of 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The InChIKey is KIOVVPBKROSKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c27-20(21-11-15-2-1-3-17(10-15)19-22-14-23-25-19)24-18-4-7-26(8-5-18)12-16-6-9-28-13-16/h1-3,10,14,16,18H,4-9,11-13H2,(H2,21,24,27)(H,22,23,25).
What are the key properties of 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea has a molecular weight of 384.48 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 166210500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).