(5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one

C17H23N5OS — CID 97496173

IUPAC(5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2cnn(C)c2)C[C@@]12CCN(Cc1cccs1)C2
InChIInChI=1S/C17H23N5OS/c1-19-11-16(23)22(14-8-18-20(2)9-14)13-17(19)5-6-21(12-17)10-15-4-3-7-24-15/h3-4,7-9H,5-6,10-13H2,1-2H3/t17-/m0/s1
InChIKeyFLYNVBZWLAKHLI-KRWDZBQOSA-N
MW345.47 g/mol
LogP1.40
Rot. Bonds3

About (5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one

(5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 97496173) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID97496173
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2cnn(C)c2)C[C@@]12CCN(Cc1cccs1)C2
InChIInChI=1S/C17H23N5OS/c1-19-11-16(23)22(14-8-18-20(2)9-14)13-17(19)5-6-21(12-17)10-15-4-3-7-24-15/h3-4,7-9H,5-6,10-13H2,1-2H3/t17-/m0/s1
InChIKeyFLYNVBZWLAKHLI-KRWDZBQOSA-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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Related Compounds

6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743303
6-methyl-9-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-2,6,9-triazaspiro[4.5]decan-8-one
CID 131649133
2-(cyclopropylmethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118746199
6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155824930
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131644928
(5S)-6-methyl-9-pyridin-3-yl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373571
6-acetyl-2-(furan-3-ylmethyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118739709
5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131644283
(5R)-6-acetyl-2-[(5-methylfuran-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373683
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131651998
(5R)-6-acetyl-2-[(4-fluorophenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373686
7-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131640237

Frequently Asked Questions

What is the IUPAC name of (5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of (5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one (CID 97496173) is (5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for (5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for (5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one is CN1CC(=O)N(c2cnn(C)c2)C[C@@]12CCN(Cc1cccs1)C2.
What is the InChIKey of (5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is FLYNVBZWLAKHLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-19-11-16(23)22(14-8-18-20(2)9-14)13-17(19)5-6-21(12-17)10-15-4-3-7-24-15/h3-4,7-9H,5-6,10-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
(5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-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 (5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 97496173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).