N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide

C25H36N2O3S2Si — CID 154453059

IUPACN-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide
SMILESCC(C)CC(SC1(S(=O)(=O)CC[Si](C)(C)C)C=CC(c2ccccc2)=CC1)C(=O)NCC#N
InChIInChI=1S/C25H36N2O3S2Si/c1-20(2)19-23(24(28)27-16-15-26)31-25(32(29,30)17-18-33(3,4)5)13-11-22(12-14-25)21-9-7-6-8-10-21/h6-13,20,23H,14,16-19H2,1-5H3,(H,27,28)
InChIKeyRSWGWKSLLGBRDW-UHFFFAOYSA-N
MW504.79 g/mol
LogP5.27
Rot. Bonds11

About N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide

N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide (PubChem CID 154453059) has the molecular formula C25H36N2O3S2Si and a molecular weight of 504.79 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide
PubChem CID154453059
Molecular FormulaC25H36N2O3S2Si
Molecular Weight504.79 g/mol
Exact Mass504.19
IUPAC NameN-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide
SMILESCC(C)CC(SC1(S(=O)(=O)CC[Si](C)(C)C)C=CC(c2ccccc2)=CC1)C(=O)NCC#N
InChIInChI=1S/C25H36N2O3S2Si/c1-20(2)19-23(24(28)27-16-15-26)31-25(32(29,30)17-18-33(3,4)5)13-11-22(12-14-25)21-9-7-6-8-10-21/h6-13,20,23H,14,16-19H2,1-5H3,(H,27,28)
InChIKeyRSWGWKSLLGBRDW-UHFFFAOYSA-N
XLogP5.27
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide
CID 154453051
2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22236122
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
2-anilino-N-(cyanomethyl)propanamide
CID 23467229
2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22235744
1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175441698
N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide
CID 174631116
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
CID 87847165
(2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
CID 87345171
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22235941

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide (CID 154453059) is N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide is CC(C)CC(SC1(S(=O)(=O)CC[Si](C)(C)C)C=CC(c2ccccc2)=CC1)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide?
The InChIKey is RSWGWKSLLGBRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S2Si/c1-20(2)19-23(24(28)27-16-15-26)31-25(32(29,30)17-18-33(3,4)5)13-11-22(12-14-25)21-9-7-6-8-10-21/h6-13,20,23H,14,16-19H2,1-5H3,(H,27,28).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide?
N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide has a molecular weight of 504.79 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide is sourced from PubChem (CID 154453059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).