1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C21H22N2O4S2 — CID 2568292

IUPAC1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H22N2O4S2/c1-15-9-10-16(13-19(15)29(25,26)23-11-5-2-6-12-23)21(24)27-14-20-22-17-7-3-4-8-18(17)28-20/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyAHWJHXCRQYJRSU-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.14
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2568292) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2568292
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H22N2O4S2/c1-15-9-10-16(13-19(15)29(25,26)23-11-5-2-6-12-23)21(24)27-14-20-22-17-7-3-4-8-18(17)28-20/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyAHWJHXCRQYJRSU-UHFFFAOYSA-N
XLogP4.14
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 27782534
(5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528609
3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide
CID 46823827
(2-oxo-2-propan-2-yloxyethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46638412
1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738500
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
[2-(N-ethylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568523
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3307322
2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4316731
2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824866

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2568292) is 1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is AHWJHXCRQYJRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-15-9-10-16(13-19(15)29(25,26)23-11-5-2-6-12-23)21(24)27-14-20-22-17-7-3-4-8-18(17)28-20/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 430.55 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2568292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).