ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate

C20H25N3O4S — CID 121128642

IUPACethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CN(c3nc4cc(OC)ccc4s3)C2)C1
InChIInChI=1S/C20H25N3O4S/c1-3-27-19(25)13-5-4-8-22(10-13)18(24)14-11-23(12-14)20-21-16-9-15(26-2)6-7-17(16)28-20/h6-7,9,13-14H,3-5,8,10-12H2,1-2H3
InChIKeyIIYIWQCFASMSLE-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.54
Rot. Bonds5

About ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 121128642) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID121128642
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CN(c3nc4cc(OC)ccc4s3)C2)C1
InChIInChI=1S/C20H25N3O4S/c1-3-27-19(25)13-5-4-8-22(10-13)18(24)14-11-23(12-14)20-21-16-9-15(26-2)6-7-17(16)28-20/h6-7,9,13-14H,3-5,8,10-12H2,1-2H3
InChIKeyIIYIWQCFASMSLE-UHFFFAOYSA-N
XLogP2.54
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
ethyl 1-[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 6459232
azepan-1-yl-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 15995116
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl (3R)-1-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 2395103
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-prop-2-enylazetidine-3-carboxamide
CID 121128670
(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
CID 94216624
1-[(3S)-1-[(3S)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidin-3-yl]propan-1-one
CID 42164315
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 163346079
ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 90611667
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 121128686

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate (CID 121128642) is ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CN(c3nc4cc(OC)ccc4s3)C2)C1.
What is the InChIKey of ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is IIYIWQCFASMSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-27-19(25)13-5-4-8-22(10-13)18(24)14-11-23(12-14)20-21-16-9-15(26-2)6-7-17(16)28-20/h6-7,9,13-14H,3-5,8,10-12H2,1-2H3.
What are the key properties of ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 121128642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).