N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C23H26N4O3S — CID 56540159

IUPACN-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCOc1cccc(CN(CC2CCCO2)C(=O)c2ccc(CSc3ncn[nH]3)cc2)c1
InChIInChI=1S/C23H26N4O3S/c1-29-20-5-2-4-18(12-20)13-27(14-21-6-3-11-30-21)22(28)19-9-7-17(8-10-19)15-31-23-24-16-25-26-23/h2,4-5,7-10,12,16,21H,3,6,11,13-15H2,1H3,(H,24,25,26)
InChIKeyLEBWAZNPPMEYKB-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.93
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 56540159) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID56540159
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCOc1cccc(CN(CC2CCCO2)C(=O)c2ccc(CSc3ncn[nH]3)cc2)c1
InChIInChI=1S/C23H26N4O3S/c1-29-20-5-2-4-18(12-20)13-27(14-21-6-3-11-30-21)22(28)19-9-7-17(8-10-19)15-31-23-24-16-25-26-23/h2,4-5,7-10,12,16,21H,3,6,11,13-15H2,1H3,(H,24,25,26)
InChIKeyLEBWAZNPPMEYKB-UHFFFAOYSA-N
XLogP3.93
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112795204
3-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124611067
N-[(3-methoxyphenyl)methyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)quinoxaline-6-carboxamide
CID 44779998
N-[(3-methoxyphenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 75387976
2-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055429
4,5-dichloro-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 86847436
4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 48523603
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124591748
N-[(3-methoxyphenyl)methyl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1157396
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95050157
3,5-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 42501340

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 56540159) is N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is COc1cccc(CN(CC2CCCO2)C(=O)c2ccc(CSc3ncn[nH]3)cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is LEBWAZNPPMEYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-20-5-2-4-18(12-20)13-27(14-21-6-3-11-30-21)22(28)19-9-7-17(8-10-19)15-31-23-24-16-25-26-23/h2,4-5,7-10,12,16,21H,3,6,11,13-15H2,1H3,(H,24,25,26).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 438.55 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 56540159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).