N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

C18H23N5O2 — CID 75383140

IUPACN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)N1CCOC2(CCCC2)C1
InChIInChI=1S/C18H23N5O2/c24-17(23-8-9-25-18(12-23)6-1-2-7-18)19-11-14-4-3-5-15(10-14)16-20-13-21-22-16/h3-5,10,13H,1-2,6-9,11-12H2,(H,19,24)(H,20,21,22)
InChIKeyWAITXSZORUARMP-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.33
Rot. Bonds3

About N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide (PubChem CID 75383140) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide.

Molecular Properties

Compound NameN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
PubChem CID75383140
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC NameN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)N1CCOC2(CCCC2)C1
InChIInChI=1S/C18H23N5O2/c24-17(23-8-9-25-18(12-23)6-1-2-7-18)19-11-14-4-3-5-15(10-14)16-20-13-21-22-16/h3-5,10,13H,1-2,6-9,11-12H2,(H,19,24)(H,20,21,22)
InChIKeyWAITXSZORUARMP-UHFFFAOYSA-N
XLogP2.33
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide?
The IUPAC name of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide (CID 75383140) is N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide.
What is the SMILES notation for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide?
The canonical SMILES for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide is O=C(NCc1cccc(-c2ncn[nH]2)c1)N1CCOC2(CCCC2)C1.
What is the InChIKey of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide?
The InChIKey is WAITXSZORUARMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-17(23-8-9-25-18(12-23)6-1-2-7-18)19-11-14-4-3-5-15(10-14)16-20-13-21-22-16/h3-5,10,13H,1-2,6-9,11-12H2,(H,19,24)(H,20,21,22).
What are the key properties of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide?
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide is sourced from PubChem (CID 75383140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).