2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate

C23H30ClN3O4S — CID 53494056

IUPAC2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C23H30ClN3O4S/c1-15(2)14-30-23(28)27-9-5-16(6-10-27)20-22(32-19-4-3-18(24)13-25-19)31-21(26-20)17-7-11-29-12-8-17/h3-4,13,15-17H,5-12,14H2,1-2H3
InChIKeyCOSOSAKICYDSCA-UHFFFAOYSA-N
MW480.03 g/mol
LogP5.74
Rot. Bonds6

About 2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate

2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate (PubChem CID 53494056) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
PubChem CID53494056
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C23H30ClN3O4S/c1-15(2)14-30-23(28)27-9-5-16(6-10-27)20-22(32-19-4-3-18(24)13-25-19)31-21(26-20)17-7-11-29-12-8-17/h3-4,13,15-17H,5-12,14H2,1-2H3
InChIKeyCOSOSAKICYDSCA-UHFFFAOYSA-N
XLogP5.74
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate (CID 53494056) is 2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1.
What is the InChIKey of 2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The InChIKey is COSOSAKICYDSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-15(2)14-30-23(28)27-9-5-16(6-10-27)20-22(32-19-4-3-18(24)13-25-19)31-21(26-20)17-7-11-29-12-8-17/h3-4,13,15-17H,5-12,14H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate has a molecular weight of 480.03 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53494056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).