tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate

C22H27ClN4O3 — CID 139440578

IUPACtert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnn3c(-c4ccccc4Cl)coc23)CC1
InChIInChI=1S/C22H27ClN4O3/c1-21(2,3)30-20(28)25-22(4)9-11-26(12-10-22)17-13-24-27-18(14-29-19(17)27)15-7-5-6-8-16(15)23/h5-8,13-14H,9-12H2,1-4H3,(H,25,28)
InChIKeyZJGATXKASZPJCA-UHFFFAOYSA-N
MW430.94 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 139440578) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID139440578
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Nametert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnn3c(-c4ccccc4Cl)coc23)CC1
InChIInChI=1S/C22H27ClN4O3/c1-21(2,3)30-20(28)25-22(4)9-11-26(12-10-22)17-13-24-27-18(14-29-19(17)27)15-7-5-6-8-16(15)23/h5-8,13-14H,9-12H2,1-4H3,(H,25,28)
InChIKeyZJGATXKASZPJCA-UHFFFAOYSA-N
XLogP5.13
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate
CID 135257079
tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 156805966
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 150337997
tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 155089509
[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
CID 142754886
3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid
CID 175495648
tert-butyl N-[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 175845552
tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
CID 142621565
tert-butyl N-[1-[5-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate
CID 134434726
tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 153300178
tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate (CID 139440578) is tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2cnn3c(-c4ccccc4Cl)coc23)CC1.
What is the InChIKey of tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is ZJGATXKASZPJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-21(2,3)30-20(28)25-22(4)9-11-26(12-10-22)17-13-24-27-18(14-29-19(17)27)15-7-5-6-8-16(15)23/h5-8,13-14H,9-12H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 430.94 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(2-chlorophenyl)pyrazolo[5,1-b][1,3]oxazol-7-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 139440578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).