4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide

C21H27ClN4O3S — CID 53494184

IUPAC4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H27ClN4O3S/c1-2-23-21(27)26-9-5-14(6-10-26)18-20(30-17-4-3-16(22)13-24-17)29-19(25-18)15-7-11-28-12-8-15/h3-4,13-15H,2,5-12H2,1H3,(H,23,27)
InChIKeyWCVRYVOOCLGFRW-UHFFFAOYSA-N
MW450.99 g/mol
LogP4.68
Rot. Bonds5

About 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide

4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide (PubChem CID 53494184) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide
PubChem CID53494184
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC Name4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H27ClN4O3S/c1-2-23-21(27)26-9-5-14(6-10-26)18-20(30-17-4-3-16(22)13-24-17)29-19(25-18)15-7-11-28-12-8-15/h3-4,13-15H,2,5-12H2,1H3,(H,23,27)
InChIKeyWCVRYVOOCLGFRW-UHFFFAOYSA-N
XLogP4.68
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 54.68
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]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide (CID 53494184) is 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide is CCNC(=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]-N-ethylpiperidine-1-carboxamide?
The InChIKey is WCVRYVOOCLGFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-2-23-21(27)26-9-5-14(6-10-26)18-20(30-17-4-3-16(22)13-24-17)29-19(25-18)15-7-11-28-12-8-15/h3-4,13-15H,2,5-12H2,1H3,(H,23,27).
What are the key properties of 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide?
4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 450.99 g/mol, XLogP of 4.68, 5 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]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 53494184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).