ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate

C20H21N3O3S — CID 41089520

IUPACethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3nc(-n4cccc4)sc3c2)C1
InChIInChI=1S/C20H21N3O3S/c1-2-26-19(25)15-6-5-11-23(13-15)18(24)14-7-8-16-17(12-14)27-20(21-16)22-9-3-4-10-22/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3/t15-/m0/s1
InChIKeyLCSIRGGXPZGIRZ-HNNXBMFYSA-N
MW383.47 g/mol
LogP3.50
Rot. Bonds4

About ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate

ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate (PubChem CID 41089520) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
PubChem CID41089520
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3nc(-n4cccc4)sc3c2)C1
InChIInChI=1S/C20H21N3O3S/c1-2-26-19(25)15-6-5-11-23(13-15)18(24)14-7-8-16-17(12-14)27-20(21-16)22-9-3-4-10-22/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3/t15-/m0/s1
InChIKeyLCSIRGGXPZGIRZ-HNNXBMFYSA-N
XLogP3.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 110451323
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
ethyl 1-(1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 110765068
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
CID 110823502
ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate
CID 31463500
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate (CID 41089520) is ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3nc(-n4cccc4)sc3c2)C1.
What is the InChIKey of ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
The InChIKey is LCSIRGGXPZGIRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-26-19(25)15-6-5-11-23(13-15)18(24)14-7-8-16-17(12-14)27-20(21-16)22-9-3-4-10-22/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 41089520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).