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

C22H33FN4OS — CID 97478782

IUPAC(2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC[C@H](C)[C@H]1NC2(CCN(C(=S)Nc3ccc(F)cc3)CC2)N([C@@H](C)CC)C1=O
InChIInChI=1S/C22H33FN4OS/c1-5-15(3)19-20(28)27(16(4)6-2)22(25-19)11-13-26(14-12-22)21(29)24-18-9-7-17(23)8-10-18/h7-10,15-16,19,25H,5-6,11-14H2,1-4H3,(H,24,29)/t15-,16-,19+/m0/s1
InChIKeyHZJRUVLRAICOKQ-TXPKVOOTSA-N
MW420.60 g/mol
LogP3.96
Rot. Bonds5

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

(2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 97478782) has the molecular formula C22H33FN4OS and a molecular weight of 420.60 g/mol. Its IUPAC name is (2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name(2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID97478782
Molecular FormulaC22H33FN4OS
Molecular Weight420.60 g/mol
Exact Mass420.24
IUPAC Name(2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC[C@H](C)[C@H]1NC2(CCN(C(=S)Nc3ccc(F)cc3)CC2)N([C@@H](C)CC)C1=O
InChIInChI=1S/C22H33FN4OS/c1-5-15(3)19-20(28)27(16(4)6-2)22(25-19)11-13-26(14-12-22)21(29)24-18-9-7-17(23)8-10-18/h7-10,15-16,19,25H,5-6,11-14H2,1-4H3,(H,24,29)/t15-,16-,19+/m0/s1
InChIKeyHZJRUVLRAICOKQ-TXPKVOOTSA-N
XLogP3.96
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 83273986
(2R)-2-[(2S)-butan-2-yl]-4-ethyl-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146365
(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
(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
(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
(2R)-4-[(2R)-butan-2-yl]-8-(4-chlorobenzoyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93144745
(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146165
(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
(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147609
N-(4-fluorophenyl)-4-hydroxypiperidine-1-carbothioamide
CID 942767
(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147598
2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 11532064

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of (2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 97478782) is (2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for (2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for (2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CC[C@H](C)[C@H]1NC2(CCN(C(=S)Nc3ccc(F)cc3)CC2)N([C@@H](C)CC)C1=O.
What is the InChIKey of (2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is HZJRUVLRAICOKQ-TXPKVOOTSA-N. The full InChI is InChI=1S/C22H33FN4OS/c1-5-15(3)19-20(28)27(16(4)6-2)22(25-19)11-13-26(14-12-22)21(29)24-18-9-7-17(23)8-10-18/h7-10,15-16,19,25H,5-6,11-14H2,1-4H3,(H,24,29)/t15-,16-,19+/m0/s1.
What are the key properties of (2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
(2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 420.60 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 97478782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).