2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C22H27ClN4O2S — CID 24686872

IUPAC2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C22H27ClN4O2S/c1-16-4-3-5-18(12-16)24-21(28)14-30-15-22(29)25-19-13-17(23)6-7-20(19)27-10-8-26(2)9-11-27/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyZWFDFVHCQGZZQC-UHFFFAOYSA-N
MW447.00 g/mol
LogP3.71
Rot. Bonds7

About 2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 24686872) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is 2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID24686872
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC Name2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C22H27ClN4O2S/c1-16-4-3-5-18(12-16)24-21(28)14-30-15-22(29)25-19-13-17(23)6-7-20(19)27-10-8-26(2)9-11-27/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyZWFDFVHCQGZZQC-UHFFFAOYSA-N
XLogP3.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 24686872) is 2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)c1.
What is the InChIKey of 2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is ZWFDFVHCQGZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-16-4-3-5-18(12-16)24-21(28)14-30-15-22(29)25-19-13-17(23)6-7-20(19)27-10-8-26(2)9-11-27/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 447.00 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 24686872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).