1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea

C15H28N6O — CID 97092342

IUPAC1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESC[C@@H]1CCCCN1[C@@H](C)CNC(=O)NCCCn1cncn1
InChIInChI=1S/C15H28N6O/c1-13-6-3-4-9-21(13)14(2)10-18-15(22)17-7-5-8-20-12-16-11-19-20/h11-14H,3-10H2,1-2H3,(H2,17,18,22)/t13-,14+/m1/s1
InChIKeyICXJUISQXYPCLE-KGLIPLIRSA-N
MW308.43 g/mol
LogP1.23
Rot. Bonds7

About 1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea

1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (PubChem CID 97092342) has the molecular formula C15H28N6O and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
PubChem CID97092342
Molecular FormulaC15H28N6O
Molecular Weight308.43 g/mol
Exact Mass308.23
IUPAC Name1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESC[C@@H]1CCCCN1[C@@H](C)CNC(=O)NCCCn1cncn1
InChIInChI=1S/C15H28N6O/c1-13-6-3-4-9-21(13)14(2)10-18-15(22)17-7-5-8-20-12-16-11-19-20/h11-14H,3-10H2,1-2H3,(H2,17,18,22)/t13-,14+/m1/s1
InChIKeyICXJUISQXYPCLE-KGLIPLIRSA-N
XLogP1.23
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylpyrazol-3-yl)-3-[2-(2-methylpiperidin-1-yl)propyl]urea
CID 51080593
3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]piperidine-1-carboxamide
CID 53498427
1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 95155095
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 95155094
1-[(2S)-2-[(2S)-2-methylpiperidin-1-yl]propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047885
N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide
CID 53498860
N-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]pyridine-4-carboxamide
CID 98719912
1-(2-chlorophenyl)-3-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]urea
CID 129368276
1-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(2,4,6-trimethylphenyl)urea
CID 129418976
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94157536
2-[[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]methyl]butanoic acid
CID 65219331
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea
CID 95133465

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (CID 97092342) is 1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is C[C@@H]1CCCCN1[C@@H](C)CNC(=O)NCCCn1cncn1.
What is the InChIKey of 1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is ICXJUISQXYPCLE-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H28N6O/c1-13-6-3-4-9-21(13)14(2)10-18-15(22)17-7-5-8-20-12-16-11-19-20/h11-14H,3-10H2,1-2H3,(H2,17,18,22)/t13-,14+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 308.43 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 97092342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).