N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide

C22H28ClN5O2S2 — CID 55308301

IUPACN-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCC(CC)n1c(COc2ccccc2Cl)nnc1SCc1csc(N(CC)C(C)=O)n1
InChIInChI=1S/C22H28ClN5O2S2/c1-5-17(6-2)28-20(12-30-19-11-9-8-10-18(19)23)25-26-22(28)32-14-16-13-31-21(24-16)27(7-3)15(4)29/h8-11,13,17H,5-7,12,14H2,1-4H3
InChIKeyWALQECOAXRPOTA-UHFFFAOYSA-N
MW494.09 g/mol
LogP5.99
Rot. Bonds11

About N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide

N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide (PubChem CID 55308301) has the molecular formula C22H28ClN5O2S2 and a molecular weight of 494.09 g/mol. Its IUPAC name is N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
PubChem CID55308301
Molecular FormulaC22H28ClN5O2S2
Molecular Weight494.09 g/mol
Exact Mass493.14
IUPAC NameN-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCC(CC)n1c(COc2ccccc2Cl)nnc1SCc1csc(N(CC)C(C)=O)n1
InChIInChI=1S/C22H28ClN5O2S2/c1-5-17(6-2)28-20(12-30-19-11-9-8-10-18(19)23)25-26-22(28)32-14-16-13-31-21(24-16)27(7-3)15(4)29/h8-11,13,17H,5-7,12,14H2,1-4H3
InChIKeyWALQECOAXRPOTA-UHFFFAOYSA-N
XLogP5.99
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.09
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide with MolForge

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7626054
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 42119581
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55308304
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 55308320
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112775721
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514097
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 42966838
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24622032
4-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19631960
ethyl 6-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29400345
5-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 30926645
N-[4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 31209607

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The IUPAC name of N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide (CID 55308301) is N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide.
What is the SMILES notation for N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The canonical SMILES for N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide is CCC(CC)n1c(COc2ccccc2Cl)nnc1SCc1csc(N(CC)C(C)=O)n1.
What is the InChIKey of N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The InChIKey is WALQECOAXRPOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2S2/c1-5-17(6-2)28-20(12-30-19-11-9-8-10-18(19)23)25-26-22(28)32-14-16-13-31-21(24-16)27(7-3)15(4)29/h8-11,13,17H,5-7,12,14H2,1-4H3.
What are the key properties of N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide has a molecular weight of 494.09 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide is sourced from PubChem (CID 55308301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).