methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate

C22H25NO6S — CID 56547716

IUPACmethyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1ccccc1C(=O)N1CCCC(C2OCCO2)C1
InChIInChI=1S/C22H25NO6S/c1-26-21(25)16-8-10-27-18(16)14-30-19-7-3-2-6-17(19)20(24)23-9-4-5-15(13-23)22-28-11-12-29-22/h2-3,6-8,10,15,22H,4-5,9,11-14H2,1H3
InChIKeyWRIWEMCJWLDAQO-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.58
Rot. Bonds6

About methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate

methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 56547716) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate
PubChem CID56547716
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Namemethyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1ccccc1C(=O)N1CCCC(C2OCCO2)C1
InChIInChI=1S/C22H25NO6S/c1-26-21(25)16-8-10-27-18(16)14-30-19-7-3-2-6-17(19)20(24)23-9-4-5-15(13-23)22-28-11-12-29-22/h2-3,6-8,10,15,22H,4-5,9,11-14H2,1H3
InChIKeyWRIWEMCJWLDAQO-UHFFFAOYSA-N
XLogP3.58
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate (CID 56547716) is methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1ccccc1C(=O)N1CCCC(C2OCCO2)C1.
What is the InChIKey of methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is WRIWEMCJWLDAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-26-21(25)16-8-10-27-18(16)14-30-19-7-3-2-6-17(19)20(24)23-9-4-5-15(13-23)22-28-11-12-29-22/h2-3,6-8,10,15,22H,4-5,9,11-14H2,1H3.
What are the key properties of methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate?
methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 56547716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).