(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C21H29F3N4OS — CID 93145213

IUPAC(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCCNC(=S)N1CCC2(CC1)N[C@H](C(C)C)C(=O)N2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H29F3N4OS/c1-4-25-19(30)27-10-8-20(9-11-27)26-17(14(2)3)18(29)28(20)13-15-6-5-7-16(12-15)21(22,23)24/h5-7,12,14,17,26H,4,8-11,13H2,1-3H3,(H,25,30)/t17-/m1/s1
InChIKeyJXZACKYLZGUCIR-QGZVFWFLSA-N
MW442.55 g/mol
LogP3.35
Rot. Bonds4

About (2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 93145213) has the molecular formula C21H29F3N4OS and a molecular weight of 442.55 g/mol. Its IUPAC name is (2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID93145213
Molecular FormulaC21H29F3N4OS
Molecular Weight442.55 g/mol
Exact Mass442.20
IUPAC Name(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCCNC(=S)N1CCC2(CC1)N[C@H](C(C)C)C(=O)N2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H29F3N4OS/c1-4-25-19(30)27-10-8-20(9-11-27)26-17(14(2)3)18(29)28(20)13-15-6-5-7-16(12-15)21(22,23)24/h5-7,12,14,17,26H,4,8-11,13H2,1-3H3,(H,25,30)/t17-/m1/s1
InChIKeyJXZACKYLZGUCIR-QGZVFWFLSA-N
XLogP3.35
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide with MolForge

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Related Compounds

(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)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146093
8-benzoyl-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823935
(2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93147524
(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478821
8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 51070903
8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67164245
(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
4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 87293769
3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile
CID 67165895
(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145823
(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145886

Frequently Asked Questions

What is the IUPAC name of (2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of (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) is (2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for (2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for (2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CCNC(=S)N1CCC2(CC1)N[C@H](C(C)C)C(=O)N2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is JXZACKYLZGUCIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29F3N4OS/c1-4-25-19(30)27-10-8-20(9-11-27)26-17(14(2)3)18(29)28(20)13-15-6-5-7-16(12-15)21(22,23)24/h5-7,12,14,17,26H,4,8-11,13H2,1-3H3,(H,25,30)/t17-/m1/s1.
What are the key properties of (2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 442.55 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 93145213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).