ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate

C21H28N4O3S — CID 90611667

IUPACethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(c3nc4ccc(C)cc4s3)C2)CC1
InChIInChI=1S/C21H28N4O3S/c1-3-28-21(27)24-11-9-23(10-12-24)19(26)16-5-4-8-25(14-16)20-22-17-7-6-15(2)13-18(17)29-20/h6-7,13,16H,3-5,8-12,14H2,1-2H3
InChIKeyIPFXZXRUBXLCLJ-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.12
Rot. Bonds3

About ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 90611667) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID90611667
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Nameethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(c3nc4ccc(C)cc4s3)C2)CC1
InChIInChI=1S/C21H28N4O3S/c1-3-28-21(27)24-11-9-23(10-12-24)19(26)16-5-4-8-25(14-16)20-22-17-7-6-15(2)13-18(17)29-20/h6-7,13,16H,3-5,8-12,14H2,1-2H3
InChIKeyIPFXZXRUBXLCLJ-UHFFFAOYSA-N
XLogP3.12
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate (CID 90611667) is ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(c3nc4ccc(C)cc4s3)C2)CC1.
What is the InChIKey of ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is IPFXZXRUBXLCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-3-28-21(27)24-11-9-23(10-12-24)19(26)16-5-4-8-25(14-16)20-22-17-7-6-15(2)13-18(17)29-20/h6-7,13,16H,3-5,8-12,14H2,1-2H3.
What are the key properties of ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 90611667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).