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

C19H18N6O2S — CID 167101747

IUPAC1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCC(=O)N2CCN(c3ccccc3C#N)CC2)cs1
InChIInChI=1S/C19H18N6O2S/c1-2-17-22-16(13-28-17)23-19(27)21-12-18(26)25-9-7-24(8-10-25)15-6-4-3-5-14(15)11-20/h1,3-6,13H,7-10,12H2,(H2,21,23,27)
InChIKeyZULLWZBJHXKABE-UHFFFAOYSA-N
MW394.46 g/mol
LogP1.47
Rot. Bonds4

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

1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101747) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101747
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCC(=O)N2CCN(c3ccccc3C#N)CC2)cs1
InChIInChI=1S/C19H18N6O2S/c1-2-17-22-16(13-28-17)23-19(27)21-12-18(26)25-9-7-24(8-10-25)15-6-4-3-5-14(15)11-20/h1,3-6,13H,7-10,12H2,(H2,21,23,27)
InChIKeyZULLWZBJHXKABE-UHFFFAOYSA-N
XLogP1.47
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101408
N-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-cyanobenzenesulfonamide
CID 9082260
(E)-2-amino-3-(2-cyanophenyl)-N-(2-ethynyl-1,3-thiazol-4-yl)prop-2-enamide
CID 174219570
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea
CID 42156451
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
4-(2-cyanophenyl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide
CID 23821172
2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 56813037
4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9335318
4-(2-cyanophenyl)-N-cyclopropylpiperazine-1-carboxamide
CID 113080857
3,4-dichloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 27665451

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101747) is 1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCC(=O)N2CCN(c3ccccc3C#N)CC2)cs1.
What is the InChIKey of 1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is ZULLWZBJHXKABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-2-17-22-16(13-28-17)23-19(27)21-12-18(26)25-9-7-24(8-10-25)15-6-4-3-5-14(15)11-20/h1,3-6,13H,7-10,12H2,(H2,21,23,27).
What are the key properties of 1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 394.46 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).