N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

C20H27ClN4O2S — CID 55359522

IUPACN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)CSCc2c(C)noc2C)CC1
InChIInChI=1S/C20H27ClN4O2S/c1-4-24-7-9-25(10-8-24)19-6-5-16(21)11-18(19)22-20(26)13-28-12-17-14(2)23-27-15(17)3/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,22,26)
InChIKeyPXYQATHKGGGKRE-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.96
Rot. Bonds7

About N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 55359522) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
PubChem CID55359522
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC NameN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)CSCc2c(C)noc2C)CC1
InChIInChI=1S/C20H27ClN4O2S/c1-4-24-7-9-25(10-8-24)19-6-5-16(21)11-18(19)22-20(26)13-28-12-17-14(2)23-27-15(17)3/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,22,26)
InChIKeyPXYQATHKGGGKRE-UHFFFAOYSA-N
XLogP3.96
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-morpholin-4-ylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18081333
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55669090
N-(2-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18168523
N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 78862474
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3630605
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CID 30797850
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 17451721
2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 24981722
N-(3-acetamido-4-fluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 86920039
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 7491964
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55364878
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
CID 4206468

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (CID 55359522) is N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is CCN1CCN(c2ccc(Cl)cc2NC(=O)CSCc2c(C)noc2C)CC1.
What is the InChIKey of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is PXYQATHKGGGKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-4-24-7-9-25(10-8-24)19-6-5-16(21)11-18(19)22-20(26)13-28-12-17-14(2)23-27-15(17)3/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,22,26).
What are the key properties of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 422.98 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 55359522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).