3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one

C21H30N4O2S — CID 131909106

IUPAC3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC2(CC1)CN(Cc1ccc(-c3ccn[nH]3)s1)CCO2
InChIInChI=1S/C21H30N4O2S/c1-16(2)13-20(26)25-9-6-21(7-10-25)15-24(11-12-27-21)14-17-3-4-19(28-17)18-5-8-22-23-18/h3-5,8,16H,6-7,9-15H2,1-2H3,(H,22,23)
InChIKeySGAAQTQWIJLNLA-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.38
Rot. Bonds5

About 3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one

3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one (PubChem CID 131909106) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one
PubChem CID131909106
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC2(CC1)CN(Cc1ccc(-c3ccn[nH]3)s1)CCO2
InChIInChI=1S/C21H30N4O2S/c1-16(2)13-20(26)25-9-6-21(7-10-25)15-24(11-12-27-21)14-17-3-4-19(28-17)18-5-8-22-23-18/h3-5,8,16H,6-7,9-15H2,1-2H3,(H,22,23)
InChIKeySGAAQTQWIJLNLA-UHFFFAOYSA-N
XLogP3.38
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one (CID 131909106) is 3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one is CC(C)CC(=O)N1CCC2(CC1)CN(Cc1ccc(-c3ccn[nH]3)s1)CCO2.
What is the InChIKey of 3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one?
The InChIKey is SGAAQTQWIJLNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-16(2)13-20(26)25-9-6-21(7-10-25)15-24(11-12-27-21)14-17-3-4-19(28-17)18-5-8-22-23-18/h3-5,8,16H,6-7,9-15H2,1-2H3,(H,22,23).
What are the key properties of 3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one?
3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one has a molecular weight of 402.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]butan-1-one is sourced from PubChem (CID 131909106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).