(5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C16H22N2O3S — CID 97471553

IUPAC(5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1N(C)C(=O)COC12CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C16H22N2O3S/c1-12-16(21-10-15(20)17(12)2)4-6-18(7-5-16)14(19)9-13-3-8-22-11-13/h3,8,11-12H,4-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyLEAXOZNZTHEVNR-LBPRGKRZSA-N
MW322.43 g/mol
LogP1.53
Rot. Bonds2

About (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97471553) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97471553
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1N(C)C(=O)COC12CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C16H22N2O3S/c1-12-16(21-10-15(20)17(12)2)4-6-18(7-5-16)14(19)9-13-3-8-22-11-13/h3,8,11-12H,4-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyLEAXOZNZTHEVNR-LBPRGKRZSA-N
XLogP1.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one with MolForge

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Related Compounds

9-[2-(5-fluoro-2-pyridinyl)acetyl]-4,5-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131683642
methyl (2S)-6-(2-thiophen-3-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 129470889
methyl 6-(2-thiophen-3-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 121021108
4,5-dimethyl-9-(1,2-oxazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131645214
1-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-3-ylethanone
CID 97491859
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
(5R,9R)-2,9-dimethyl-7-(2-thiophen-3-ylacetyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124815499
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 121200714
1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone
CID 97487838
1-ethyl-9-(2-thiophen-3-ylacetyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495806
1-[(3R)-3-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 81427853
4-(2-thiophen-3-ylacetyl)piperazine-2,6-dione
CID 66085882

Frequently Asked Questions

What is the IUPAC name of (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97471553) is (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C[C@@H]1N(C)C(=O)COC12CCN(C(=O)Cc1ccsc1)CC2.
What is the InChIKey of (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LEAXOZNZTHEVNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-12-16(21-10-15(20)17(12)2)4-6-18(7-5-16)14(19)9-13-3-8-22-11-13/h3,8,11-12H,4-7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 322.43 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97471553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).