N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H23ClN4O2S2 — CID 55534027

IUPACN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nncn1CCc1cccs1)C(=O)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O2S2/c1-15(19(26)24(2)11-12-27-17-7-5-16(21)6-8-17)29-20-23-22-14-25(20)10-9-18-4-3-13-28-18/h3-8,13-15H,9-12H2,1-2H3
InChIKeyWSAISWGVWRAPNS-UHFFFAOYSA-N
MW451.02 g/mol
LogP4.25
Rot. Bonds10

About N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55534027) has the molecular formula C20H23ClN4O2S2 and a molecular weight of 451.02 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55534027
Molecular FormulaC20H23ClN4O2S2
Molecular Weight451.02 g/mol
Exact Mass450.10
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nncn1CCc1cccs1)C(=O)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O2S2/c1-15(19(26)24(2)11-12-27-17-7-5-16(21)6-8-17)29-20-23-22-14-25(20)10-9-18-4-3-13-28-18/h3-8,13-15H,9-12H2,1-2H3
InChIKeyWSAISWGVWRAPNS-UHFFFAOYSA-N
XLogP4.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.02
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46687326
N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46676945
N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 85481898
N-carbamoyl-3-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 46676759
N-(3-methyl-1,2-oxazol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688031
N-[(2R)-1-[2-(4-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 99865873
(2S)-2-phenyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42091861
N-(4-morpholin-4-ylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17427271
3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010799
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8582278
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8652722
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010797

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55534027) is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nncn1CCc1cccs1)C(=O)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is WSAISWGVWRAPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S2/c1-15(19(26)24(2)11-12-27-17-7-5-16(21)6-8-17)29-20-23-22-14-25(20)10-9-18-4-3-13-28-18/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 451.02 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55534027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).