N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide

C19H30N4O4S — CID 139004118

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCCC3(CCOCC3)C2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H30N4O4S/c1-15-11-17(23(21-15)16-3-10-28(25,26)13-16)20-18(24)12-22-7-2-4-19(14-22)5-8-27-9-6-19/h11,16H,2-10,12-14H2,1H3,(H,20,24)
InChIKeyAOBJYMXTHQAAGU-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.38
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide (PubChem CID 139004118) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide
PubChem CID139004118
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCCC3(CCOCC3)C2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H30N4O4S/c1-15-11-17(23(21-15)16-3-10-28(25,26)13-16)20-18(24)12-22-7-2-4-19(14-22)5-8-27-9-6-19/h11,16H,2-10,12-14H2,1H3,(H,20,24)
InChIKeyAOBJYMXTHQAAGU-UHFFFAOYSA-N
XLogP1.38
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide (CID 139004118) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide is Cc1cc(NC(=O)CN2CCCC3(CCOCC3)C2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide?
The InChIKey is AOBJYMXTHQAAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-15-11-17(23(21-15)16-3-10-28(25,26)13-16)20-18(24)12-22-7-2-4-19(14-22)5-8-27-9-6-19/h11,16H,2-10,12-14H2,1H3,(H,20,24).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide has a molecular weight of 410.54 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(9-oxa-2-azaspiro[5.5]undecan-2-yl)acetamide is sourced from PubChem (CID 139004118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).