N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

C23H26ClN5O3S — CID 5185681

IUPACN-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C23H26ClN5O3S/c1-4-29-22(15(2)25-20(30)13-16-5-11-19(32-3)12-6-16)27-28-23(29)33-14-21(31)26-18-9-7-17(24)8-10-18/h5-12,15H,4,13-14H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyLJDYLDHCAFAHFX-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.11
Rot. Bonds10

About N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 5185681) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID5185681
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC NameN-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C23H26ClN5O3S/c1-4-29-22(15(2)25-20(30)13-16-5-11-19(32-3)12-6-16)27-28-23(29)33-14-21(31)26-18-9-7-17(24)8-10-18/h5-12,15H,4,13-14H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyLJDYLDHCAFAHFX-UHFFFAOYSA-N
XLogP4.11
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124546166
N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124525874
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124550425
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124553760
N-[(1S)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124549972
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126359656
N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 40823590
N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 92993309
N-[(1R)-1-[4-ethyl-5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 40989950
methyl 4-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363240
N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 4016561
N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124525881

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (CID 5185681) is N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1.
What is the InChIKey of N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is LJDYLDHCAFAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-4-29-22(15(2)25-20(30)13-16-5-11-19(32-3)12-6-16)27-28-23(29)33-14-21(31)26-18-9-7-17(24)8-10-18/h5-12,15H,4,13-14H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 488.01 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 5185681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).