[5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone

C21H29N5O4S — CID 146066569

IUPAC[5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CC3(C2)C(CN2CCCCC2)CCS3(=O)=O)c1Cn1cccn1
InChIInChI=1S/C21H29N5O4S/c1-16-18(13-26-10-5-7-22-26)19(23-30-16)20(27)25-14-21(15-25)17(6-11-31(21,28)29)12-24-8-3-2-4-9-24/h5,7,10,17H,2-4,6,8-9,11-15H2,1H3
InChIKeyKKDDPGZDSZGMQD-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.34
Rot. Bonds5

About [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone

[5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone (PubChem CID 146066569) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone
PubChem CID146066569
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name[5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CC3(C2)C(CN2CCCCC2)CCS3(=O)=O)c1Cn1cccn1
InChIInChI=1S/C21H29N5O4S/c1-16-18(13-26-10-5-7-22-26)19(23-30-16)20(27)25-14-21(15-25)17(6-11-31(21,28)29)12-24-8-3-2-4-9-24/h5,7,10,17H,2-4,6,8-9,11-15H2,1H3
InChIKeyKKDDPGZDSZGMQD-UHFFFAOYSA-N
XLogP1.34
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone (CID 146066569) is [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone is Cc1onc(C(=O)N2CC3(C2)C(CN2CCCCC2)CCS3(=O)=O)c1Cn1cccn1.
What is the InChIKey of [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is KKDDPGZDSZGMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-16-18(13-26-10-5-7-22-26)19(23-30-16)20(27)25-14-21(15-25)17(6-11-31(21,28)29)12-24-8-3-2-4-9-24/h5,7,10,17H,2-4,6,8-9,11-15H2,1H3.
What are the key properties of [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
[5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 447.56 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dioxo-8-(piperidin-1-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 146066569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).