N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide

C25H29N5O2S — CID 23404401

IUPACN-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
SMILESCn1c(SCc2ccccc2C#N)nnc1C(COCc1ccccc1)NC(=O)C(C)(C)C
InChIInChI=1S/C25H29N5O2S/c1-25(2,3)23(31)27-21(16-32-15-18-10-6-5-7-11-18)22-28-29-24(30(22)4)33-17-20-13-9-8-12-19(20)14-26/h5-13,21H,15-17H2,1-4H3,(H,27,31)
InChIKeyBRELCUICVJDWOW-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.40
Rot. Bonds9

About N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide

N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide (PubChem CID 23404401) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
PubChem CID23404401
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
SMILESCn1c(SCc2ccccc2C#N)nnc1C(COCc1ccccc1)NC(=O)C(C)(C)C
InChIInChI=1S/C25H29N5O2S/c1-25(2,3)23(31)27-21(16-32-15-18-10-6-5-7-11-18)22-28-29-24(30(22)4)33-17-20-13-9-8-12-19(20)14-26/h5-13,21H,15-17H2,1-4H3,(H,27,31)
InChIKeyBRELCUICVJDWOW-UHFFFAOYSA-N
XLogP4.40
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate
CID 23563406
2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 158119006
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 45179169
2-amino-N-[(1S)-1-(6-cyano-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 58783900
2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 10044493
2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10068827
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 70800627
N-[(1S)-1-(6-bromoimidazo[1,5-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
CID 58783675
N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide
CID 42449971
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 159288015

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide (CID 23404401) is N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide is Cn1c(SCc2ccccc2C#N)nnc1C(COCc1ccccc1)NC(=O)C(C)(C)C.
What is the InChIKey of N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?
The InChIKey is BRELCUICVJDWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-25(2,3)23(31)27-21(16-32-15-18-10-6-5-7-11-18)22-28-29-24(30(22)4)33-17-20-13-9-8-12-19(20)14-26/h5-13,21H,15-17H2,1-4H3,(H,27,31).
What are the key properties of N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?
N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide has a molecular weight of 463.61 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 23404401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).