[5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C27H25N3O3S — CID 6736747

IUPAC[5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccc(C#Cc2ccccc2)s1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C27H25N3O3S/c31-25-27(30(20-28-25)22-9-5-2-6-10-22)15-17-29(18-16-27)26(32)33-19-24-14-13-23(34-24)12-11-21-7-3-1-4-8-21/h1-10,13-14H,15-20H2,(H,28,31)
InChIKeyWWNJTBZBJCWTFB-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.21
Rot. Bonds3

About [5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

[5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 6736747) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is [5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID6736747
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name[5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccc(C#Cc2ccccc2)s1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C27H25N3O3S/c31-25-27(30(20-28-25)22-9-5-2-6-10-22)15-17-29(18-16-27)26(32)33-19-24-14-13-23(34-24)12-11-21-7-3-1-4-8-21/h1-10,13-14H,15-20H2,(H,28,31)
InChIKeyWWNJTBZBJCWTFB-UHFFFAOYSA-N
XLogP4.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 12834315
2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 6733383
8-(2,2-diphenylacetyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 141234209
[5-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]furan-2-yl]methyl acetate
CID 3763751
8-(naphthalene-2-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10156925
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanoic acid
CID 159087750
8-[(1-aminocyclopentyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 53470301
4-oxo-N-(2-phenoxyphenyl)-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 24735797
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanenitrile
CID 161050495
8-cyclohexyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 11781971
8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10000890
3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 3688277

Frequently Asked Questions

What is the IUPAC name of [5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 6736747) is [5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is O=C(OCc1ccc(C#Cc2ccccc2)s1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of [5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is WWNJTBZBJCWTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c31-25-27(30(20-28-25)22-9-5-2-6-10-22)15-17-29(18-16-27)26(32)33-19-24-14-13-23(34-24)12-11-21-7-3-1-4-8-21/h1-10,13-14H,15-20H2,(H,28,31).
What are the key properties of [5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
[5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 6736747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).