N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C21H21F2N5O4S — CID 30199644

IUPACN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCOc1cc(CNC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)ccc1OC(F)F
InChIInChI=1S/C21H21F2N5O4S/c1-28-12-25-27-21(28)33-11-18(29)26-15-5-3-4-14(9-15)19(30)24-10-13-6-7-16(32-20(22)23)17(8-13)31-2/h3-9,12,20H,10-11H2,1-2H3,(H,24,30)(H,26,29)
InChIKeyRBCUURJMCTZNNW-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.09
Rot. Bonds10

About N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 30199644) has the molecular formula C21H21F2N5O4S and a molecular weight of 477.49 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID30199644
Molecular FormulaC21H21F2N5O4S
Molecular Weight477.49 g/mol
Exact Mass477.13
IUPAC NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCOc1cc(CNC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)ccc1OC(F)F
InChIInChI=1S/C21H21F2N5O4S/c1-28-12-25-27-21(28)33-11-18(29)26-15-5-3-4-14(9-15)19(30)24-10-13-6-7-16(32-20(22)23)17(8-13)31-2/h3-9,12,20H,10-11H2,1-2H3,(H,24,30)(H,26,29)
InChIKeyRBCUURJMCTZNNW-UHFFFAOYSA-N
XLogP3.09
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 26022594
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 33158803
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26065719
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate
CID 52909417
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(methylsulfanylmethyl)benzamide
CID 9261943
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 9200898

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 30199644) is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is COc1cc(CNC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is RBCUURJMCTZNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O4S/c1-28-12-25-27-21(28)33-11-18(29)26-15-5-3-4-14(9-15)19(30)24-10-13-6-7-16(32-20(22)23)17(8-13)31-2/h3-9,12,20H,10-11H2,1-2H3,(H,24,30)(H,26,29).
What are the key properties of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 477.49 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 30199644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).