N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide

C18H22N4O3S — CID 155955545

IUPACN-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCc1nnc(-c2ccc(NC(=O)N3CCOC4(CCSCC4)C3)cc2)o1
InChIInChI=1S/C18H22N4O3S/c1-13-20-21-16(25-13)14-2-4-15(5-3-14)19-17(23)22-8-9-24-18(12-22)6-10-26-11-7-18/h2-5H,6-12H2,1H3,(H,19,23)
InChIKeyWIQHJEXXLQQWSG-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.17
Rot. Bonds2

About N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide

N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide (PubChem CID 155955545) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide
PubChem CID155955545
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCc1nnc(-c2ccc(NC(=O)N3CCOC4(CCSCC4)C3)cc2)o1
InChIInChI=1S/C18H22N4O3S/c1-13-20-21-16(25-13)14-2-4-15(5-3-14)19-17(23)22-8-9-24-18(12-22)6-10-26-11-7-18/h2-5H,6-12H2,1H3,(H,19,23)
InChIKeyWIQHJEXXLQQWSG-UHFFFAOYSA-N
XLogP3.17
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide (CID 155955545) is N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide is Cc1nnc(-c2ccc(NC(=O)N3CCOC4(CCSCC4)C3)cc2)o1.
What is the InChIKey of N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The InChIKey is WIQHJEXXLQQWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13-20-21-16(25-13)14-2-4-15(5-3-14)19-17(23)22-8-9-24-18(12-22)6-10-26-11-7-18/h2-5H,6-12H2,1H3,(H,19,23).
What are the key properties of N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide?
N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-oxa-9-thia-4-azaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 155955545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).