(5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one

C17H20N6O3S — CID 97373698

IUPAC(5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(C(=O)c1cscn1)C2
InChIInChI=1S/C17H20N6O3S/c1-12(24)23-7-15(25)22(13-5-19-20(2)6-13)10-17(23)3-4-21(9-17)16(26)14-8-27-11-18-14/h5-6,8,11H,3-4,7,9-10H2,1-2H3/t17-/m1/s1
InChIKeyCDZWHOFQEGGGDA-QGZVFWFLSA-N
MW388.45 g/mol
LogP0.36
Rot. Bonds2

About (5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one

(5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 97373698) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is (5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID97373698
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name(5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(C(=O)c1cscn1)C2
InChIInChI=1S/C17H20N6O3S/c1-12(24)23-7-15(25)22(13-5-19-20(2)6-13)10-17(23)3-4-21(9-17)16(26)14-8-27-11-18-14/h5-6,8,11H,3-4,7,9-10H2,1-2H3/t17-/m1/s1
InChIKeyCDZWHOFQEGGGDA-QGZVFWFLSA-N
XLogP0.36
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-6-acetyl-N,N-dimethyl-9-(1-methylpyrazol-4-yl)-8-oxo-2,6,9-triazaspiro[4.5]decane-2-carboxamide
CID 97373735
(5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(pyrrolidine-1-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373737
6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131642956
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131644928
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131651998
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-(thiophene-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745523
(5R)-6-acetyl-2-[(4-fluorophenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373686
6-acetyl-2-(furan-3-ylmethyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118739709
(5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373688
(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
(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373429

Frequently Asked Questions

What is the IUPAC name of (5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of (5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one (CID 97373698) is (5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for (5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for (5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one is CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(C(=O)c1cscn1)C2.
What is the InChIKey of (5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is CDZWHOFQEGGGDA-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-12(24)23-7-15(25)22(13-5-19-20(2)6-13)10-17(23)3-4-21(9-17)16(26)14-8-27-11-18-14/h5-6,8,11H,3-4,7,9-10H2,1-2H3/t17-/m1/s1.
What are the key properties of (5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one?
(5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 388.45 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-acetyl-9-(1-methylpyrazol-4-yl)-2-(1,3-thiazole-4-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 97373698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).