4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide

C26H28F5N5O4S — CID 87596442

IUPAC4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide
SMILESCC(C)C1NC2(CCN(C(=O)S)CC2)N(Cc2ccccc2)C1=O.NC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NF
InChIInChI=1S/C18H25N3O2S.C8H3F5N2O2/c1-13(2)15-16(22)21(12-14-6-4-3-5-7-14)18(19-15)8-10-20(11-9-18)17(23)24;9-3-1(7(14)16)2(8(17)15-13)4(10)6(12)5(3)11/h3-7,13,15,19H,8-12H2,1-2H3,(H,23,24);(H2,14,16)(H,15,17)
InChIKeyALPRIERDNIBJQJ-UHFFFAOYSA-N
MW601.60 g/mol
LogP3.44
Rot. Bonds5

About 4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide

4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide (PubChem CID 87596442) has the molecular formula C26H28F5N5O4S and a molecular weight of 601.60 g/mol. Its IUPAC name is 4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide
PubChem CID87596442
Molecular FormulaC26H28F5N5O4S
Molecular Weight601.60 g/mol
Exact Mass601.18
IUPAC Name4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide
SMILESCC(C)C1NC2(CCN(C(=O)S)CC2)N(Cc2ccccc2)C1=O.NC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NF
InChIInChI=1S/C18H25N3O2S.C8H3F5N2O2/c1-13(2)15-16(22)21(12-14-6-4-3-5-7-14)18(19-15)8-10-20(11-9-18)17(23)24;9-3-1(7(14)16)2(8(17)15-13)4(10)6(12)5(3)11/h3-7,13,15,19H,8-12H2,1-2H3,(H,23,24);(H2,14,16)(H,15,17)
InChIKeyALPRIERDNIBJQJ-UHFFFAOYSA-N
XLogP3.44
TPSA124.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.60
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 87293769
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 87595185
4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene
CID 157375553
anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 162164527
(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145213
methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 11719870
3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile
CID 67165895
8-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823164
methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 11648474
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165277
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide?
The IUPAC name of 4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide (CID 87596442) is 4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide.
What is the SMILES notation for 4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide?
The canonical SMILES for 4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide is CC(C)C1NC2(CCN(C(=O)S)CC2)N(Cc2ccccc2)C1=O.NC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)NF.
What is the InChIKey of 4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide?
The InChIKey is ALPRIERDNIBJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.C8H3F5N2O2/c1-13(2)15-16(22)21(12-14-6-4-3-5-7-14)18(19-15)8-10-20(11-9-18)17(23)24;9-3-1(7(14)16)2(8(17)15-13)4(10)6(12)5(3)11/h3-7,13,15,19H,8-12H2,1-2H3,(H,23,24);(H2,14,16)(H,15,17).
What are the key properties of 4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide?
4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide has a molecular weight of 601.60 g/mol, XLogP of 3.44, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide is sourced from PubChem (CID 87596442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).