N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

C25H30N4O6S — CID 5095431

IUPACN-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCCCCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C25H30N4O6S/c1-5-6-7-16-8-10-18(11-9-16)27-21(30)15-36-25-29-28-22(35-25)14-26-24(31)17-12-19(32-2)23(34-4)20(13-17)33-3/h8-13H,5-7,14-15H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyCHZQQIDOZYRBFT-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.10
Rot. Bonds13

About N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 5095431) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID5095431
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC NameN-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCCCCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C25H30N4O6S/c1-5-6-7-16-8-10-18(11-9-16)27-21(30)15-36-25-29-28-22(35-25)14-26-24(31)17-12-19(32-2)23(34-4)20(13-17)33-3/h8-13H,5-7,14-15H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyCHZQQIDOZYRBFT-UHFFFAOYSA-N
XLogP4.10
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-trimethoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4220668
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 4647985
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 4142838
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
CID 4154094
N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 4601471
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502143
N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502151
3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 5113304
N-(4-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562378
3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4087582
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 3404975
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 3560325

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 5095431) is N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is CCCCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)cc1.
What is the InChIKey of N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is CHZQQIDOZYRBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-5-6-7-16-8-10-18(11-9-16)27-21(30)15-36-25-29-28-22(35-25)14-26-24(31)17-12-19(32-2)23(34-4)20(13-17)33-3/h8-13H,5-7,14-15H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 514.60 g/mol, XLogP of 4.10, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 5095431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).