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

C19H22ClN3O4S — CID 71207909

IUPAC4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H22ClN3O4S/c20-14-1-2-15(21-11-14)28-18-16(12-3-7-23(8-4-12)19(24)25)22-17(27-18)13-5-9-26-10-6-13/h1-2,11-13H,3-10H2,(H,24,25)
InChIKeyKHUVMJHKKKJCIH-UHFFFAOYSA-N
MW423.92 g/mol
LogP4.63
Rot. Bonds4

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

4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid (PubChem CID 71207909) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid
PubChem CID71207909
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Name4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H22ClN3O4S/c20-14-1-2-15(21-11-14)28-18-16(12-3-7-23(8-4-12)19(24)25)22-17(27-18)13-5-9-26-10-6-13/h1-2,11-13H,3-10H2,(H,24,25)
InChIKeyKHUVMJHKKKJCIH-UHFFFAOYSA-N
XLogP4.63
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid (CID 71207909) is 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1.
What is the InChIKey of 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid?
The InChIKey is KHUVMJHKKKJCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S/c20-14-1-2-15(21-11-14)28-18-16(12-3-7-23(8-4-12)19(24)25)22-17(27-18)13-5-9-26-10-6-13/h1-2,11-13H,3-10H2,(H,24,25).
What are the key properties of 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid?
4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid has a molecular weight of 423.92 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 71207909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).