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

C18H23N3O5S2 — CID 23603153

IUPACethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)CC1
InChIInChI=1S/C18H23N3O5S2/c1-3-26-18(23)13-6-8-21(9-7-13)17(22)11-19-28(24,25)14-4-5-15-16(10-14)27-12(2)20-15/h4-5,10,13,19H,3,6-9,11H2,1-2H3
InChIKeyUEGYRLXDVLVIRN-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.68
Rot. Bonds6

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

ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate (PubChem CID 23603153) has the molecular formula C18H23N3O5S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate
PubChem CID23603153
Molecular FormulaC18H23N3O5S2
Molecular Weight425.53 g/mol
Exact Mass425.11
IUPAC Nameethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)CC1
InChIInChI=1S/C18H23N3O5S2/c1-3-26-18(23)13-6-8-21(9-7-13)17(22)11-19-28(24,25)14-4-5-15-16(10-14)27-12(2)20-15/h4-5,10,13,19H,3,6-9,11H2,1-2H3
InChIKeyUEGYRLXDVLVIRN-UHFFFAOYSA-N
XLogP1.68
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate (CID 23603153) is ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)CC1.
What is the InChIKey of ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is UEGYRLXDVLVIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S2/c1-3-26-18(23)13-6-8-21(9-7-13)17(22)11-19-28(24,25)14-4-5-15-16(10-14)27-12(2)20-15/h4-5,10,13,19H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 23603153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).