1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea

C18H26N6O2 — CID 125167351

IUPAC1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea
SMILESCc1ccc(-n2cnnc2)cc1NC(=O)NCCCN1CCC[C@H](O)C1
InChIInChI=1S/C18H26N6O2/c1-14-5-6-15(24-12-20-21-13-24)10-17(14)22-18(26)19-7-3-9-23-8-2-4-16(25)11-23/h5-6,10,12-13,16,25H,2-4,7-9,11H2,1H3,(H2,19,22,26)/t16-/m0/s1
InChIKeyMSKBFSNQWGKPFT-INIZCTEOSA-N
MW358.45 g/mol
LogP1.54
Rot. Bonds6

About 1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea

1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea (PubChem CID 125167351) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea
PubChem CID125167351
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea
SMILESCc1ccc(-n2cnnc2)cc1NC(=O)NCCCN1CCC[C@H](O)C1
InChIInChI=1S/C18H26N6O2/c1-14-5-6-15(24-12-20-21-13-24)10-17(14)22-18(26)19-7-3-9-23-8-2-4-16(25)11-23/h5-6,10,12-13,16,25H,2-4,7-9,11H2,1H3,(H2,19,22,26)/t16-/m0/s1
InChIKeyMSKBFSNQWGKPFT-INIZCTEOSA-N
XLogP1.54
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
CID 51961645
1-[2-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
CID 99845473
3-[3-(3-hydroxypiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 131931427
1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea
CID 125164881
N-[3-(3-hydroxypiperidin-1-yl)propyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 131895752
(3R)-1-[3-[[2-(dimethylamino)phenyl]carbamoylamino]propyl]piperidine-3-carboxamide
CID 95350170
1-ethyl-1-[(4-ethylphenyl)methyl]-3-[3-[(3R)-3-hydroxypiperidin-1-yl]propyl]urea
CID 126441274
4-fluoro-3-hydroxy-N-[3-[(3R)-3-hydroxypiperidin-1-yl]propyl]benzamide
CID 125170855
4-chloro-N-[3-[(3R)-3-hydroxypiperidin-1-yl]propyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 125155609
4-(6-amino-2-methyl-3-pyridinyl)-N-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]benzamide
CID 126436627
3-(3-hydroxy-3-methylbutyl)-N-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]benzamide
CID 95873193
N-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3,5-dimethylbenzamide
CID 142245443

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea?
The IUPAC name of 1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea (CID 125167351) is 1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea is Cc1ccc(-n2cnnc2)cc1NC(=O)NCCCN1CCC[C@H](O)C1.
What is the InChIKey of 1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea?
The InChIKey is MSKBFSNQWGKPFT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-14-5-6-15(24-12-20-21-13-24)10-17(14)22-18(26)19-7-3-9-23-8-2-4-16(25)11-23/h5-6,10,12-13,16,25H,2-4,7-9,11H2,1H3,(H2,19,22,26)/t16-/m0/s1.
What are the key properties of 1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea?
1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea has a molecular weight of 358.45 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea is sourced from PubChem (CID 125167351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).