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

C20H21N5O2S — CID 167101699

IUPAC1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)C2CCN(c3ccccc3C#N)CC2)cs1
InChIInChI=1S/C20H21N5O2S/c1-2-19-23-18(13-28-19)24-20(27)22-16(12-26)14-7-9-25(10-8-14)17-6-4-3-5-15(17)11-21/h1,3-6,13-14,16,26H,7-10,12H2,(H2,22,24,27)
InChIKeyPLQPIPIHGIWLOW-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.40
Rot. Bonds5

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

1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101699) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101699
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)C2CCN(c3ccccc3C#N)CC2)cs1
InChIInChI=1S/C20H21N5O2S/c1-2-19-23-18(13-28-19)24-20(27)22-16(12-26)14-7-9-25(10-8-14)17-6-4-3-5-15(17)11-21/h1,3-6,13-14,16,26H,7-10,12H2,(H2,22,24,27)
InChIKeyPLQPIPIHGIWLOW-UHFFFAOYSA-N
XLogP2.40
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101699) is 1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NC(CO)C2CCN(c3ccccc3C#N)CC2)cs1.
What is the InChIKey of 1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is PLQPIPIHGIWLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-2-19-23-18(13-28-19)24-20(27)22-16(12-26)14-7-9-25(10-8-14)17-6-4-3-5-15(17)11-21/h1,3-6,13-14,16,26H,7-10,12H2,(H2,22,24,27).
What are the key properties of 1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 395.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).