N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide

C26H38N4O3S — CID 45205274

IUPACN-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide
SMILESCOc1ccc(-n2c(CCNC(=O)C3CCOC(C)(C)C3)nnc2SCC2CCCCC2)cc1
InChIInChI=1S/C26H38N4O3S/c1-26(2)17-20(14-16-33-26)24(31)27-15-13-23-28-29-25(34-18-19-7-5-4-6-8-19)30(23)21-9-11-22(32-3)12-10-21/h9-12,19-20H,4-8,13-18H2,1-3H3,(H,27,31)
InChIKeyBAXTVHKTMHKLBH-UHFFFAOYSA-N
MW486.68 g/mol
LogP4.81
Rot. Bonds9

About N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide

N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide (PubChem CID 45205274) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide
PubChem CID45205274
Molecular FormulaC26H38N4O3S
Molecular Weight486.68 g/mol
Exact Mass486.27
IUPAC NameN-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide
SMILESCOc1ccc(-n2c(CCNC(=O)C3CCOC(C)(C)C3)nnc2SCC2CCCCC2)cc1
InChIInChI=1S/C26H38N4O3S/c1-26(2)17-20(14-16-33-26)24(31)27-15-13-23-28-29-25(34-18-19-7-5-4-6-8-19)30(23)21-9-11-22(32-3)12-10-21/h9-12,19-20H,4-8,13-18H2,1-3H3,(H,27,31)
InChIKeyBAXTVHKTMHKLBH-UHFFFAOYSA-N
XLogP4.81
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42172160
(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 25293273
(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26361469
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42430885
2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 126440490
N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3456791
N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
CID 45228553
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
(4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 125445372
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
CID 25291709
cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3142773

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide?
The IUPAC name of N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide (CID 45205274) is N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide.
What is the SMILES notation for N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide?
The canonical SMILES for N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide is COc1ccc(-n2c(CCNC(=O)C3CCOC(C)(C)C3)nnc2SCC2CCCCC2)cc1.
What is the InChIKey of N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide?
The InChIKey is BAXTVHKTMHKLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-26(2)17-20(14-16-33-26)24(31)27-15-13-23-28-29-25(34-18-19-7-5-4-6-8-19)30(23)21-9-11-22(32-3)12-10-21/h9-12,19-20H,4-8,13-18H2,1-3H3,(H,27,31).
What are the key properties of N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide?
N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide is sourced from PubChem (CID 45205274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).