2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C22H30N4O3S — CID 172693571

IUPAC2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccc(N2CCCCC2)c2sc(C3CCC4(CCN(C(N)=O)CC4)O3)nc12
InChIInChI=1S/C22H30N4O3S/c1-28-16-6-5-15(25-11-3-2-4-12-25)19-18(16)24-20(30-19)17-7-8-22(29-17)9-13-26(14-10-22)21(23)27/h5-6,17H,2-4,7-14H2,1H3,(H2,23,27)
InChIKeyBZYYNKZTOQVQNM-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.06
Rot. Bonds3

About 2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 172693571) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID172693571
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccc(N2CCCCC2)c2sc(C3CCC4(CCN(C(N)=O)CC4)O3)nc12
InChIInChI=1S/C22H30N4O3S/c1-28-16-6-5-15(25-11-3-2-4-12-25)19-18(16)24-20(30-19)17-7-8-22(29-17)9-13-26(14-10-22)21(23)27/h5-6,17H,2-4,7-14H2,1H3,(H2,23,27)
InChIKeyBZYYNKZTOQVQNM-UHFFFAOYSA-N
XLogP4.06
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 172693571) is 2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is COc1ccc(N2CCCCC2)c2sc(C3CCC4(CCN(C(N)=O)CC4)O3)nc12.
What is the InChIKey of 2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is BZYYNKZTOQVQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-28-16-6-5-15(25-11-3-2-4-12-25)19-18(16)24-20(30-19)17-7-8-22(29-17)9-13-26(14-10-22)21(23)27/h5-6,17H,2-4,7-14H2,1H3,(H2,23,27).
What are the key properties of 2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-7-piperidin-1-yl-1,3-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 172693571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).