(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one

C20H21N3O3S — CID 97373429

IUPAC(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2ccccc2)C[C@@]12CCN(C(=O)c1cccs1)C2
InChIInChI=1S/C20H21N3O3S/c1-15(24)23-12-18(25)22(16-6-3-2-4-7-16)14-20(23)9-10-21(13-20)19(26)17-8-5-11-27-17/h2-8,11H,9-10,12-14H2,1H3/t20-/m0/s1
InChIKeyJNHKYOSXGCJIBM-FQEVSTJZSA-N
MW383.47 g/mol
LogP2.23
Rot. Bonds2

About (5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one

(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 97373429) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID97373429
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2ccccc2)C[C@@]12CCN(C(=O)c1cccs1)C2
InChIInChI=1S/C20H21N3O3S/c1-15(24)23-12-18(25)22(16-6-3-2-4-7-16)14-20(23)9-10-21(13-20)19(26)17-8-5-11-27-17/h2-8,11H,9-10,12-14H2,1H3/t20-/m0/s1
InChIKeyJNHKYOSXGCJIBM-FQEVSTJZSA-N
XLogP2.23
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155843942
6-acetyl-2-(oxane-4-carbonyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131648514
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
2-benzoyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131638275
(5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373401
(5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373743
(5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373405
6-acetyl-2-(furan-3-ylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743295
(5S)-6-acetyl-9-phenyl-2-(pyridin-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97496089
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743303
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of (5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one (CID 97373429) is (5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for (5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for (5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one is CC(=O)N1CC(=O)N(c2ccccc2)C[C@@]12CCN(C(=O)c1cccs1)C2.
What is the InChIKey of (5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is JNHKYOSXGCJIBM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-15(24)23-12-18(25)22(16-6-3-2-4-7-16)14-20(23)9-10-21(13-20)19(26)17-8-5-11-27-17/h2-8,11H,9-10,12-14H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one?
(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 383.47 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 97373429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).