N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

C22H25N5O4S — CID 1303328

IUPACN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C22H25N5O4S/c1-4-27-19(13-23-21(29)15-10-11-17(30-2)18(12-15)31-3)25-26-22(27)32-14-20(28)24-16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyWOCDXMRAIAODEQ-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.98
Rot. Bonds10

About N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 1303328) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID1303328
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C22H25N5O4S/c1-4-27-19(13-23-21(29)15-10-11-17(30-2)18(12-15)31-3)25-26-22(27)32-14-20(28)24-16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyWOCDXMRAIAODEQ-UHFFFAOYSA-N
XLogP2.98
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (CID 1303328) is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is WOCDXMRAIAODEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-4-27-19(13-23-21(29)15-10-11-17(30-2)18(12-15)31-3)25-26-22(27)32-14-20(28)24-16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 455.54 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1303328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).