2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

C18H20ClFN4O2S — CID 24818952

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
SMILESCc1csc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H20ClFN4O2S/c1-11-10-27-17(23-11)8-22-16(25)7-15-18(26)21-4-5-24(15)9-12-2-3-13(20)6-14(12)19/h2-3,6,10,15H,4-5,7-9H2,1H3,(H,21,26)(H,22,25)
InChIKeyJKAKIVNKYFBABM-UHFFFAOYSA-N
MW410.90 g/mol
LogP2.25
Rot. Bonds6

About 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 24818952) has the molecular formula C18H20ClFN4O2S and a molecular weight of 410.90 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
PubChem CID24818952
Molecular FormulaC18H20ClFN4O2S
Molecular Weight410.90 g/mol
Exact Mass410.10
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
SMILESCc1csc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H20ClFN4O2S/c1-11-10-27-17(23-11)8-22-16(25)7-15-18(26)21-4-5-24(15)9-12-2-3-13(20)6-14(12)19/h2-3,6,10,15H,4-5,7-9H2,1H3,(H,21,26)(H,22,25)
InChIKeyJKAKIVNKYFBABM-UHFFFAOYSA-N
XLogP2.25
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide (CID 24818952) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide is Cc1csc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is JKAKIVNKYFBABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2S/c1-11-10-27-17(23-11)8-22-16(25)7-15-18(26)21-4-5-24(15)9-12-2-3-13(20)6-14(12)19/h2-3,6,10,15H,4-5,7-9H2,1H3,(H,21,26)(H,22,25).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 410.90 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 24818952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).