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

C20H19N5O2S — CID 167101860

IUPAC1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCC(=O)N2CCC(c3ccccc3C#N)CC2)cs1
InChIInChI=1S/C20H19N5O2S/c1-2-18-23-17(13-28-18)24-20(27)22-12-19(26)25-9-7-14(8-10-25)16-6-4-3-5-15(16)11-21/h1,3-6,13-14H,7-10,12H2,(H2,22,24,27)
InChIKeyIHNFIKLXASWHOP-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.52
Rot. Bonds4

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

1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101860) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101860
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCC(=O)N2CCC(c3ccccc3C#N)CC2)cs1
InChIInChI=1S/C20H19N5O2S/c1-2-18-23-17(13-28-18)24-20(27)22-12-19(26)25-9-7-14(8-10-25)16-6-4-3-5-15(16)11-21/h1,3-6,13-14H,7-10,12H2,(H2,22,24,27)
InChIKeyIHNFIKLXASWHOP-UHFFFAOYSA-N
XLogP2.52
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.52
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-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101860) is 1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCC(=O)N2CCC(c3ccccc3C#N)CC2)cs1.
What is the InChIKey of 1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is IHNFIKLXASWHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-2-18-23-17(13-28-18)24-20(27)22-12-19(26)25-9-7-14(8-10-25)16-6-4-3-5-15(16)11-21/h1,3-6,13-14H,7-10,12H2,(H2,22,24,27).
What are the key properties of 1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 393.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).