tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate

C19H26ClN3O4S — CID 123566074

IUPACtert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)CC1
InChIInChI=1S/C19H26ClN3O4S/c1-19(2,3)26-18(25)23-8-6-12(7-9-23)14-10-13(27-22-14)11-21-17(24)15-4-5-16(20)28-15/h4-5,10,12-13,22H,6-9,11H2,1-3H3,(H,21,24)
InChIKeyCVBNUMUEIBNIRS-UHFFFAOYSA-N
MW427.95 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate (PubChem CID 123566074) has the molecular formula C19H26ClN3O4S and a molecular weight of 427.95 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate
PubChem CID123566074
Molecular FormulaC19H26ClN3O4S
Molecular Weight427.95 g/mol
Exact Mass427.13
IUPAC Nametert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)CC1
InChIInChI=1S/C19H26ClN3O4S/c1-19(2,3)26-18(25)23-8-6-12(7-9-23)14-10-13(27-22-14)11-21-17(24)15-4-5-16(20)28-15/h4-5,10,12-13,22H,6-9,11H2,1-3H3,(H,21,24)
InChIKeyCVBNUMUEIBNIRS-UHFFFAOYSA-N
XLogP3.57
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate (CID 123566074) is tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate?
The InChIKey is CVBNUMUEIBNIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4S/c1-19(2,3)26-18(25)23-8-6-12(7-9-23)14-10-13(27-22-14)11-21-17(24)15-4-5-16(20)28-15/h4-5,10,12-13,22H,6-9,11H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate has a molecular weight of 427.95 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123566074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).