N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide

C22H30N4O3 — CID 71836174

IUPACN-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
SMILESCCCCc1ccc(NC(=O)N2CC(c3nc(C)no3)C3(CCOCC3)C2)cc1
InChIInChI=1S/C22H30N4O3/c1-3-4-5-17-6-8-18(9-7-17)24-21(27)26-14-19(20-23-16(2)25-29-20)22(15-26)10-12-28-13-11-22/h6-9,19H,3-5,10-15H2,1-2H3,(H,24,27)
InChIKeyMABPRJIRDAITCQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.15
Rot. Bonds5

About N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide

N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide (PubChem CID 71836174) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
PubChem CID71836174
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
SMILESCCCCc1ccc(NC(=O)N2CC(c3nc(C)no3)C3(CCOCC3)C2)cc1
InChIInChI=1S/C22H30N4O3/c1-3-4-5-17-6-8-18(9-7-17)24-21(27)26-14-19(20-23-16(2)25-29-20)22(15-26)10-12-28-13-11-22/h6-9,19H,3-5,10-15H2,1-2H3,(H,24,27)
InChIKeyMABPRJIRDAITCQ-UHFFFAOYSA-N
XLogP4.15
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?
The IUPAC name of N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide (CID 71836174) is N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide is CCCCc1ccc(NC(=O)N2CC(c3nc(C)no3)C3(CCOCC3)C2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?
The InChIKey is MABPRJIRDAITCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-4-5-17-6-8-18(9-7-17)24-21(27)26-14-19(20-23-16(2)25-29-20)22(15-26)10-12-28-13-11-22/h6-9,19H,3-5,10-15H2,1-2H3,(H,24,27).
What are the key properties of N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?
N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 71836174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).