formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H29N3O6S — CID 171325661

IUPACformic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)NC(=O)C12CCN(C(=O)c1ccc(C3CCCO3)s1)CC2.O=CO
InChIInChI=1S/C20H27N3O4S.CH2O2/c1-13(2)12-23-19(26)21-18(25)20(23)7-9-22(10-8-20)17(24)16-6-5-15(28-16)14-4-3-11-27-14;2-1-3/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,25,26);1H,(H,2,3)
InChIKeyCEZIIKWHQWHYNI-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.48
Rot. Bonds4

About formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 171325661) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Nameformic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID171325661
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Nameformic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)NC(=O)C12CCN(C(=O)c1ccc(C3CCCO3)s1)CC2.O=CO
InChIInChI=1S/C20H27N3O4S.CH2O2/c1-13(2)12-23-19(26)21-18(25)20(23)7-9-22(10-8-20)17(24)16-6-5-15(28-16)14-4-3-11-27-14;2-1-3/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,25,26);1H,(H,2,3)
InChIKeyCEZIIKWHQWHYNI-UHFFFAOYSA-N
XLogP2.48
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-oxa-8-azaspiro[4.5]decan-8-yl-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 95525281
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 95131723
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 95896182
1-(2-methylpropyl)-8-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165419858
8-(5-chloropyridine-2-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427661
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97155054
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(2R)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97155055
[5-(oxolan-2-yl)thiophen-2-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 72842150
(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97124840
8-[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165420546
5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
CID 95126713
8-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165425311

Frequently Asked Questions

What is the IUPAC name of formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 171325661) is formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CN1C(=O)NC(=O)C12CCN(C(=O)c1ccc(C3CCCO3)s1)CC2.O=CO.
What is the InChIKey of formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CEZIIKWHQWHYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S.CH2O2/c1-13(2)12-23-19(26)21-18(25)20(23)7-9-22(10-8-20)17(24)16-6-5-15(28-16)14-4-3-11-27-14;2-1-3/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,25,26);1H,(H,2,3).
What are the key properties of formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 451.55 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-(2-methylpropyl)-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 171325661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).