ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

C21H27N3O3S — CID 90609936

IUPACethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(c3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C21H27N3O3S/c1-2-27-20(26)15-9-12-23(13-10-15)19(25)16-6-5-11-24(14-16)21-22-17-7-3-4-8-18(17)28-21/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
InChIKeyFQIRMGCEMSRHCR-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.31
Rot. Bonds4

About ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 90609936) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID90609936
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nameethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(c3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C21H27N3O3S/c1-2-27-20(26)15-9-12-23(13-10-15)19(25)16-6-5-11-24(14-16)21-22-17-7-3-4-8-18(17)28-21/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
InChIKeyFQIRMGCEMSRHCR-UHFFFAOYSA-N
XLogP3.31
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 90611667
ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 46359174
ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 90611218
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 90610083
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435526
methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90610143
ethyl 1-[(3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93058035
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90610065
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (CID 90609936) is ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCCN(c3nc4ccccc4s3)C2)CC1.
What is the InChIKey of ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is FQIRMGCEMSRHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-2-27-20(26)15-9-12-23(13-10-15)19(25)16-6-5-11-24(14-16)21-22-17-7-3-4-8-18(17)28-21/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3.
What are the key properties of ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 90609936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).