ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate

C18H22N2O4S2 — CID 664550

IUPACethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(C)n3)c2)CC1
InChIInChI=1S/C18H22N2O4S2/c1-3-24-18(21)14-7-9-20(10-8-14)26(22,23)16-6-4-5-15(11-16)17-12-25-13(2)19-17/h4-6,11-12,14H,3,7-10H2,1-2H3
InChIKeyMVKRXYDDMAUKSQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.08
Rot. Bonds5

About ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 664550) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID664550
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Nameethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(C)n3)c2)CC1
InChIInChI=1S/C18H22N2O4S2/c1-3-24-18(21)14-7-9-20(10-8-14)26(22,23)16-6-4-5-15(11-16)17-12-25-13(2)19-17/h4-6,11-12,14H,3,7-10H2,1-2H3
InChIKeyMVKRXYDDMAUKSQ-UHFFFAOYSA-N
XLogP3.08
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2-Methyl-thiazol-4-yl)-benzenesulfonyl]-piperidine
CID 943173
4-[4-(2-Methyl-1,3-thiazol-4-yl)phenyl]sulfonylmorpholine
CID 829818
N,N-diethyl-3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 829863
4-[3-(2-Methyl-1,3-thiazol-4-yl)phenyl]sulfonylmorpholine
CID 663895
2,6-Dimethyl-4-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}morpholine
CID 664536
2-Methyl-4-{3-[(3-methylpiperidino)sulfonyl]phenyl}-1,3-thiazole
CID 3773079
4-(5-(4-(Cyclohexylmethyl)thiazol-2-yl)-2-methylphenylsulfonyl)morpholine
CID 44591270
4-(2-Methyl-5-(4-neopentylthiazol-2-yl)phenylsulfonyl)morpholine
CID 44591271
4-(5-(4-Tert-butylthiazol-2-yl)-2-methylphenylsulfonyl)morpholine
CID 44591272
3-(2-methyl-1,3-thiazol-4-yl)-N,N-dipropylbenzenesulfonamide
CID 934351
Ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylsulfamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate
CID 73505245
4-{[3-(2-Phenyl-1,3-thiazol-4-yl)phenyl]sulfonyl}morpholine
CID 662742

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate (CID 664550) is ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(C)n3)c2)CC1.
What is the InChIKey of ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is MVKRXYDDMAUKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-3-24-18(21)14-7-9-20(10-8-14)26(22,23)16-6-4-5-15(11-16)17-12-25-13(2)19-17/h4-6,11-12,14H,3,7-10H2,1-2H3.
What are the key properties of ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 664550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).