[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate

C25H29Cl2FN4O3S — CID 68887382

IUPAC[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
SMILESCSCCC1NC2(CCN(OC(=O)NCc3ccc(Cl)c(Cl)c3)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C25H29Cl2FN4O3S/c1-36-13-8-22-23(33)32(16-17-2-5-19(28)6-3-17)25(30-22)9-11-31(12-10-25)35-24(34)29-15-18-4-7-20(26)21(27)14-18/h2-7,14,22,30H,8-13,15-16H2,1H3,(H,29,34)
InChIKeyFQHQAIYVBMPOKG-UHFFFAOYSA-N
MW555.50 g/mol
LogP4.82
Rot. Bonds8

About [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate

[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate (PubChem CID 68887382) has the molecular formula C25H29Cl2FN4O3S and a molecular weight of 555.50 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
PubChem CID68887382
Molecular FormulaC25H29Cl2FN4O3S
Molecular Weight555.50 g/mol
Exact Mass554.13
IUPAC Name[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
SMILESCSCCC1NC2(CCN(OC(=O)NCc3ccc(Cl)c(Cl)c3)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C25H29Cl2FN4O3S/c1-36-13-8-22-23(33)32(16-17-2-5-19(28)6-3-17)25(30-22)9-11-31(12-10-25)35-24(34)29-15-18-4-7-20(26)21(27)14-18/h2-7,14,22,30H,8-13,15-16H2,1H3,(H,29,34)
InChIKeyFQHQAIYVBMPOKG-UHFFFAOYSA-N
XLogP4.82
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-butanamide
CID 3006338
2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 11577619
N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 11685271
(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888753
[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate
CID 68885332
[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
CID 68886430
(6S)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145483
4-Benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene
CID 160918469
N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide
CID 24673798
N-[(3-chloro-4-fluorophenyl)methyl]-2-{3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-1-yl}acetamide
CID 75255694
N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75284201
(2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100120035

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate (CID 68887382) is [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate is CSCCC1NC2(CCN(OC(=O)NCc3ccc(Cl)c(Cl)c3)CC2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
The InChIKey is FQHQAIYVBMPOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN4O3S/c1-36-13-8-22-23(33)32(16-17-2-5-19(28)6-3-17)25(30-22)9-11-31(12-10-25)35-24(34)29-15-18-4-7-20(26)21(27)14-18/h2-7,14,22,30H,8-13,15-16H2,1H3,(H,29,34).
What are the key properties of [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate?
[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate has a molecular weight of 555.50 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 68887382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).