(2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C23H36N4O2S — CID 93146137

IUPAC(2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC[C@H](C)[C@H]1NC2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(CCCOC)C1=O
InChIInChI=1S/C23H36N4O2S/c1-5-18(3)20-21(28)27(12-7-15-29-4)23(25-20)10-13-26(14-11-23)22(30)24-19-9-6-8-17(2)16-19/h6,8-9,16,18,20,25H,5,7,10-15H2,1-4H3,(H,24,30)/t18-,20+/m0/s1
InChIKeyWVIRTKPYEVUHGE-AZUAARDMSA-N
MW432.63 g/mol
LogP3.37
Rot. Bonds7

About (2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

(2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 93146137) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is (2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name(2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID93146137
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC Name(2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC[C@H](C)[C@H]1NC2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(CCCOC)C1=O
InChIInChI=1S/C23H36N4O2S/c1-5-18(3)20-21(28)27(12-7-15-29-4)23(25-20)10-13-26(14-11-23)22(30)24-19-9-6-8-17(2)16-19/h6,8-9,16,18,20,25H,5,7,10-15H2,1-4H3,(H,24,30)/t18-,20+/m0/s1
InChIKeyWVIRTKPYEVUHGE-AZUAARDMSA-N
XLogP3.37
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147609
(2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 97478782
(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146539
4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 87594968
(2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146124
(2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146383
2-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 70787450
(2S)-2-[(2R)-butan-2-yl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146184
5-butan-2-yl-3-(2-methoxyethyl)-2-(3-methylphenyl)imidazolidin-4-one
CID 83247255
2-(2-methoxyethyl)-N-(3-methylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 97472859
3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione
CID 64901198
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93146116

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of (2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 93146137) is (2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for (2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for (2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CC[C@H](C)[C@H]1NC2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(CCCOC)C1=O.
What is the InChIKey of (2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is WVIRTKPYEVUHGE-AZUAARDMSA-N. The full InChI is InChI=1S/C23H36N4O2S/c1-5-18(3)20-21(28)27(12-7-15-29-4)23(25-20)10-13-26(14-11-23)22(30)24-19-9-6-8-17(2)16-19/h6,8-9,16,18,20,25H,5,7,10-15H2,1-4H3,(H,24,30)/t18-,20+/m0/s1.
What are the key properties of (2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
(2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 432.63 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 93146137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).