(11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone

C14H23N5O4S — CID 131690490

IUPAC(11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1cnc(C(=O)N2CCC3(CC2)COCCN(S(C)(=O)=O)C3)n1
InChIInChI=1S/C14H23N5O4S/c1-17-11-15-12(16-17)13(20)18-5-3-14(4-6-18)9-19(24(2,21)22)7-8-23-10-14/h11H,3-10H2,1-2H3
InChIKeyQDLFAVWAIPDEQR-UHFFFAOYSA-N
MW357.44 g/mol
LogP-0.67
Rot. Bonds2

About (11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone

(11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 131690490) has the molecular formula C14H23N5O4S and a molecular weight of 357.44 g/mol. Its IUPAC name is (11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID131690490
Molecular FormulaC14H23N5O4S
Molecular Weight357.44 g/mol
Exact Mass357.15
IUPAC Name(11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1cnc(C(=O)N2CCC3(CC2)COCCN(S(C)(=O)=O)C3)n1
InChIInChI=1S/C14H23N5O4S/c1-17-11-15-12(16-17)13(20)18-5-3-14(4-6-18)9-19(24(2,21)22)7-8-23-10-14/h11H,3-10H2,1-2H3
InChIKeyQDLFAVWAIPDEQR-UHFFFAOYSA-N
XLogP-0.67
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone (CID 131690490) is (11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone is Cn1cnc(C(=O)N2CCC3(CC2)COCCN(S(C)(=O)=O)C3)n1.
What is the InChIKey of (11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is QDLFAVWAIPDEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4S/c1-17-11-15-12(16-17)13(20)18-5-3-14(4-6-18)9-19(24(2,21)22)7-8-23-10-14/h11H,3-10H2,1-2H3.
What are the key properties of (11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone?
(11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 357.44 g/mol, XLogP of -0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 131690490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).