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

C19H22ClFN4O2S — CID 24790285

IUPAC2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
SMILESCc1csc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C19H22ClFN4O2S/c1-12-11-28-17(23-12)10-24(2)18(26)8-16-19(27)22-5-6-25(16)9-13-3-4-14(20)15(21)7-13/h3-4,7,11,16H,5-6,8-10H2,1-2H3,(H,22,27)
InChIKeyLRAJKAAQJRQKSA-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.59
Rot. Bonds6

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

2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 24790285) has the molecular formula C19H22ClFN4O2S and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
PubChem CID24790285
Molecular FormulaC19H22ClFN4O2S
Molecular Weight424.93 g/mol
Exact Mass424.11
IUPAC Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
SMILESCc1csc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C19H22ClFN4O2S/c1-12-11-28-17(23-12)10-24(2)18(26)8-16-19(27)22-5-6-25(16)9-13-3-4-14(20)15(21)7-13/h3-4,7,11,16H,5-6,8-10H2,1-2H3,(H,22,27)
InChIKeyLRAJKAAQJRQKSA-UHFFFAOYSA-N
XLogP2.59
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide (CID 24790285) is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide is Cc1csc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is LRAJKAAQJRQKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2S/c1-12-11-28-17(23-12)10-24(2)18(26)8-16-19(27)22-5-6-25(16)9-13-3-4-14(20)15(21)7-13/h3-4,7,11,16H,5-6,8-10H2,1-2H3,(H,22,27).
What are the key properties of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 424.93 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 24790285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).