(5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one

C20H20ClN3O3S — CID 97373743

IUPAC(5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CCN(C(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C20H20ClN3O3S/c1-14(25)24-10-18(26)23(17-5-8-28-11-17)13-20(24)6-7-22(12-20)19(27)15-3-2-4-16(21)9-15/h2-5,8-9,11H,6-7,10,12-13H2,1H3/t20-/m0/s1
InChIKeyUVZZXVZPOBPIEG-FQEVSTJZSA-N
MW417.92 g/mol
LogP2.88
Rot. Bonds2

About (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one

(5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 97373743) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID97373743
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CCN(C(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C20H20ClN3O3S/c1-14(25)24-10-18(26)23(17-5-8-28-11-17)13-20(24)6-7-22(12-20)19(27)15-3-2-4-16(21)9-15/h2-5,8-9,11H,6-7,10,12-13H2,1H3/t20-/m0/s1
InChIKeyUVZZXVZPOBPIEG-FQEVSTJZSA-N
XLogP2.88
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one with MolForge

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Related Compounds

2-(3-chlorobenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131658107
(5R)-6-acetyl-2-(furan-3-carbonyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373414
(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373429
2-benzoyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131638275
(5S)-6-acetyl-2-(2-methylfuran-3-carbonyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373416
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
(5R)-6-acetyl-2-(1-methylimidazol-4-yl)sulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373747
2-(cyclopentanecarbonyl)-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131662037
(5R)-6-acetyl-2-(2-methoxyacetyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373436
6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131652304
N-(2-fluorophenyl)-6-methyl-8-oxo-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decane-2-carboxamide
CID 131650297
2-(4-chlorobenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131641884

Frequently Asked Questions

What is the IUPAC name of (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one (CID 97373743) is (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one is CC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CCN(C(=O)c1cccc(Cl)c1)C2.
What is the InChIKey of (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is UVZZXVZPOBPIEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-14(25)24-10-18(26)23(17-5-8-28-11-17)13-20(24)6-7-22(12-20)19(27)15-3-2-4-16(21)9-15/h2-5,8-9,11H,6-7,10,12-13H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one?
(5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 417.92 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-acetyl-2-(3-chlorobenzoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 97373743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).