6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one

C17H23N5OS — CID 118746195

IUPAC6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2ccsc2)CC12CCN(Cc1cnn(C)c1)C2
InChIInChI=1S/C17H23N5OS/c1-19-10-16(23)22(15-3-6-24-11-15)13-17(19)4-5-21(12-17)9-14-7-18-20(2)8-14/h3,6-8,11H,4-5,9-10,12-13H2,1-2H3
InChIKeySCMMOYGKYVNUKM-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.40
Rot. Bonds3

About 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one

6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 118746195) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID118746195
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2ccsc2)CC12CCN(Cc1cnn(C)c1)C2
InChIInChI=1S/C17H23N5OS/c1-19-10-16(23)22(15-3-6-24-11-15)13-17(19)4-5-21(12-17)9-14-7-18-20(2)8-14/h3,6-8,11H,4-5,9-10,12-13H2,1-2H3
InChIKeySCMMOYGKYVNUKM-UHFFFAOYSA-N
XLogP1.40
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one (CID 118746195) is 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one is CN1CC(=O)N(c2ccsc2)CC12CCN(Cc1cnn(C)c1)C2.
What is the InChIKey of 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is SCMMOYGKYVNUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-19-10-16(23)22(15-3-6-24-11-15)13-17(19)4-5-21(12-17)9-14-7-18-20(2)8-14/h3,6-8,11H,4-5,9-10,12-13H2,1-2H3.
What are the key properties of 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 345.47 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 118746195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).