Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate

C30H35N5O5 — CID 118948760

IUPACtert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(NC(=O)c2cc(C3CC3)on2)c2cccc(C(=O)Nc3cccnc3)c2)CC1
InChIInChI=1S/C30H35N5O5/c1-30(2,3)39-29(38)35-14-11-20(12-15-35)26(33-28(37)24-17-25(40-34-24)19-9-10-19)21-6-4-7-22(16-21)27(36)32-23-8-5-13-31-18-23/h4-8,13,16-20,26H,9-12,14-15H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyFQFQDORFMYCUTA-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.32
Rot. Bonds7

About Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate

Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 118948760) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID118948760
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC Nametert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(NC(=O)c2cc(C3CC3)on2)c2cccc(C(=O)Nc3cccnc3)c2)CC1
InChIInChI=1S/C30H35N5O5/c1-30(2,3)39-29(38)35-14-11-20(12-15-35)26(33-28(37)24-17-25(40-34-24)19-9-10-19)21-6-4-7-22(16-21)27(36)32-23-8-5-13-31-18-23/h4-8,13,16-20,26H,9-12,14-15H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyFQFQDORFMYCUTA-UHFFFAOYSA-N
XLogP5.32
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate (CID 118948760) is tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(NC(=O)c2cc(C3CC3)on2)c2cccc(C(=O)Nc3cccnc3)c2)CC1.
What is the InChIKey of Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is FQFQDORFMYCUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-30(2,3)39-29(38)35-14-11-20(12-15-35)26(33-28(37)24-17-25(40-34-24)19-9-10-19)21-6-4-7-22(16-21)27(36)32-23-8-5-13-31-18-23/h4-8,13,16-20,26H,9-12,14-15H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate?
Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118948760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).