1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate

C22H22N2O3S — CID 55623363

IUPAC1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
SMILESCc1ccc(C(=O)N2CCCC(C(=O)OCc3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C22H22N2O3S/c1-15-8-10-16(11-9-15)21(25)24-12-4-5-17(13-24)22(26)27-14-20-23-18-6-2-3-7-19(18)28-20/h2-3,6-11,17H,4-5,12-14H2,1H3
InChIKeyIDEVPKQQOCNORU-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.20
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate

1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate (PubChem CID 55623363) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
PubChem CID55623363
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
SMILESCc1ccc(C(=O)N2CCCC(C(=O)OCc3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C22H22N2O3S/c1-15-8-10-16(11-9-15)21(25)24-12-4-5-17(13-24)22(26)27-14-20-23-18-6-2-3-7-19(18)28-20/h2-3,6-11,17H,4-5,12-14H2,1H3
InChIKeyIDEVPKQQOCNORU-UHFFFAOYSA-N
XLogP4.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55624087
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45355008
1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 55508234
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate
CID 95056807
ethyl (3R)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate
CID 95056808
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 41089520
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate (CID 55623363) is 1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate is Cc1ccc(C(=O)N2CCCC(C(=O)OCc3nc4ccccc4s3)C2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate?
The InChIKey is IDEVPKQQOCNORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-8-10-16(11-9-15)21(25)24-12-4-5-17(13-24)22(26)27-14-20-23-18-6-2-3-7-19(18)28-20/h2-3,6-11,17H,4-5,12-14H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 55623363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).