1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C19H19N5OS — CID 167101744

IUPAC1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCC2CCN(c3ccccc3C#N)CC2)cs1
InChIInChI=1S/C19H19N5OS/c1-2-18-22-17(13-26-18)23-19(25)21-12-14-7-9-24(10-8-14)16-6-4-3-5-15(16)11-20/h1,3-6,13-14H,7-10,12H2,(H2,21,23,25)
InChIKeyLODOTUFEWYQNNM-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.03
Rot. Bonds4

About 1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101744) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101744
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCC2CCN(c3ccccc3C#N)CC2)cs1
InChIInChI=1S/C19H19N5OS/c1-2-18-22-17(13-26-18)23-19(25)21-12-14-7-9-24(10-8-14)16-6-4-3-5-15(16)11-20/h1,3-6,13-14H,7-10,12H2,(H2,21,23,25)
InChIKeyLODOTUFEWYQNNM-UHFFFAOYSA-N
XLogP3.03
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101744) is 1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCC2CCN(c3ccccc3C#N)CC2)cs1.
What is the InChIKey of 1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is LODOTUFEWYQNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-2-18-22-17(13-26-18)23-19(25)21-12-14-7-9-24(10-8-14)16-6-4-3-5-15(16)11-20/h1,3-6,13-14H,7-10,12H2,(H2,21,23,25).
What are the key properties of 1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 365.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).