1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C18H18N2O4S3 — CID 2999008

IUPAC1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H18N2O4S3/c21-18(24-12-16-19-14-4-1-2-5-15(14)26-16)13-7-9-20(10-8-13)27(22,23)17-6-3-11-25-17/h1-6,11,13H,7-10,12H2
InChIKeyCPHJAJTTZNNUSO-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.50
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2999008) has the molecular formula C18H18N2O4S3 and a molecular weight of 422.55 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2999008
Molecular FormulaC18H18N2O4S3
Molecular Weight422.55 g/mol
Exact Mass422.04
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H18N2O4S3/c21-18(24-12-16-19-14-4-1-2-5-15(14)26-16)13-7-9-20(10-8-13)27(22,23)17-6-3-11-25-17/h1-6,11,13H,7-10,12H2
InChIKeyCPHJAJTTZNNUSO-UHFFFAOYSA-N
XLogP3.50
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-Morpholinylsulfonyl)phenyl]-1,3-benzothiazole
CID 1526383
3-(1,3-Benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2079871
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087430
Ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate
CID 2316940
N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2549330
1,3-Benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2997545
1,3-Benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2998965
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3555120
Benzo[d]thiazol-2-ylmethyl 1-(1,1-dioxidobenzo[d]isothiazol-3-yl)piperidine-4-carboxylate
CID 2570816
Ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
CID 3241379
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4607406
(2S)-1-(2-fluorophenyl)sulfonyl-2-pyrrolidinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester
CID 2525399

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2999008) is 1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is O=C(OCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is CPHJAJTTZNNUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S3/c21-18(24-12-16-19-14-4-1-2-5-15(14)26-16)13-7-9-20(10-8-13)27(22,23)17-6-3-11-25-17/h1-6,11,13H,7-10,12H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2999008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).