methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate

C18H21N5O3 — CID 118790178

IUPACmethyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C18H21N5O3/c1-26-17(24)13-2-4-14(5-3-13)21-18(25)22-15-6-10-23(11-7-15)16-12-19-8-9-20-16/h2-5,8-9,12,15H,6-7,10-11H2,1H3,(H2,21,22,25)
InChIKeyJWJWZQNOEUUYRH-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.05
Rot. Bonds4

About methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate

methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate (PubChem CID 118790178) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate
PubChem CID118790178
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Namemethyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C18H21N5O3/c1-26-17(24)13-2-4-14(5-3-13)21-18(25)22-15-6-10-23(11-7-15)16-12-19-8-9-20-16/h2-5,8-9,12,15H,6-7,10-11H2,1H3,(H2,21,22,25)
InChIKeyJWJWZQNOEUUYRH-UHFFFAOYSA-N
XLogP2.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate
CID 171679838
methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate
CID 121107856
1-(4-ethylsulfanylphenyl)-3-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 118779226
1-(2-methyl-1,3-benzothiazol-5-yl)-3-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 118784685
1-(4-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989106
methyl 4-[(4-methylcyclohexyl)carbamoylamino]benzoate
CID 17217884
N-[4-(methylcarbamoyl)phenyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 38797507
1-(4-ethoxyphenyl)-3-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]urea
CID 121109156
methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate
CID 17217886
1-[2-[(2R)-pentan-2-yl]pyrazol-3-yl]-3-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 125163687
1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea
CID 125156208
1-(3-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate (CID 118790178) is methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NC2CCN(c3cnccn3)CC2)cc1.
What is the InChIKey of methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate?
The InChIKey is JWJWZQNOEUUYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-26-17(24)13-2-4-14(5-3-13)21-18(25)22-15-6-10-23(11-7-15)16-12-19-8-9-20-16/h2-5,8-9,12,15H,6-7,10-11H2,1H3,(H2,21,22,25).
What are the key properties of methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate?
methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate has a molecular weight of 355.40 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate is sourced from PubChem (CID 118790178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).