2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide

C19H24ClN5O2S — CID 163368417

IUPAC2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2C)s1
InChIInChI=1S/C19H24ClN5O2S/c1-13-10-24(12-18(27)23-16-5-3-15(20)4-6-16)7-8-25(13)11-17-9-21-19(28-17)22-14(2)26/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,23,27)(H,21,22,26)
InChIKeyIILJNGRUWDDWLI-UHFFFAOYSA-N
MW421.95 g/mol
LogP2.90
Rot. Bonds6

About 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide

2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 163368417) has the molecular formula C19H24ClN5O2S and a molecular weight of 421.95 g/mol. Its IUPAC name is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide
PubChem CID163368417
Molecular FormulaC19H24ClN5O2S
Molecular Weight421.95 g/mol
Exact Mass421.13
IUPAC Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2C)s1
InChIInChI=1S/C19H24ClN5O2S/c1-13-10-24(12-18(27)23-16-5-3-15(20)4-6-16)7-8-25(13)11-17-9-21-19(28-17)22-14(2)26/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,23,27)(H,21,22,26)
InChIKeyIILJNGRUWDDWLI-UHFFFAOYSA-N
XLogP2.90
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide (CID 163368417) is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide is CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2C)s1.
What is the InChIKey of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is IILJNGRUWDDWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2S/c1-13-10-24(12-18(27)23-16-5-3-15(20)4-6-16)7-8-25(13)11-17-9-21-19(28-17)22-14(2)26/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,23,27)(H,21,22,26).
What are the key properties of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide?
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 421.95 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 163368417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).