propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate

C21H26N2O5S2 — CID 25204447

IUPACpropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Sc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIInChI=1S/C21H26N2O5S2/c1-15(2)28-21(25)22-11-8-17(9-12-22)29-18-10-13-23(20(24)14-18)16-4-6-19(7-5-16)30(3,26)27/h4-7,10,13-15,17H,8-9,11-12H2,1-3H3
InChIKeyKLTDMPVAKNWAPD-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.34
Rot. Bonds5

About propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate

propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate (PubChem CID 25204447) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate
PubChem CID25204447
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Namepropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Sc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIInChI=1S/C21H26N2O5S2/c1-15(2)28-21(25)22-11-8-17(9-12-22)29-18-10-13-23(20(24)14-18)16-4-6-19(7-5-16)30(3,26)27/h4-7,10,13-15,17H,8-9,11-12H2,1-3H3
InChIKeyKLTDMPVAKNWAPD-UHFFFAOYSA-N
XLogP3.34
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate (CID 25204447) is propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Sc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1.
What is the InChIKey of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate?
The InChIKey is KLTDMPVAKNWAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-15(2)28-21(25)22-11-8-17(9-12-22)29-18-10-13-23(20(24)14-18)16-4-6-19(7-5-16)30(3,26)27/h4-7,10,13-15,17H,8-9,11-12H2,1-3H3.
What are the key properties of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate?
propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 25204447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).