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

C20H29N5O2S — CID 52723556

IUPACN-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCC(CC)CN(CC)C(=O)c1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C20H29N5O2S/c1-5-15(6-2)12-25(7-3)19(27)16-9-8-10-17(11-16)22-18(26)13-28-20-23-21-14-24(20)4/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,22,26)
InChIKeyOYNRWUKZONAEKI-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.44
Rot. Bonds10

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

N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 52723556) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID52723556
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCC(CC)CN(CC)C(=O)c1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C20H29N5O2S/c1-5-15(6-2)12-25(7-3)19(27)16-9-8-10-17(11-16)22-18(26)13-28-20-23-21-14-24(20)4/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,22,26)
InChIKeyOYNRWUKZONAEKI-UHFFFAOYSA-N
XLogP3.44
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9345312
N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 26022594
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate
CID 55513921
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
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]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26065719
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
N-(1-cyclopropylethyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55385135
N-cyclopropyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(thiophen-2-ylmethyl)benzamide
CID 37483984
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 33158803

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 52723556) is N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is CCC(CC)CN(CC)C(=O)c1cccc(NC(=O)CSc2nncn2C)c1.
What is the InChIKey of N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is OYNRWUKZONAEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-5-15(6-2)12-25(7-3)19(27)16-9-8-10-17(11-16)22-18(26)13-28-20-23-21-14-24(20)4/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,22,26).
What are the key properties of N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 403.55 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 52723556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).