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

C18H20ClFN4O2S — CID 74229868

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESCN(Cc1nccs1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H20ClFN4O2S/c1-23(11-16-21-5-7-27-16)17(25)9-15-18(26)22-4-6-24(15)10-12-2-3-13(20)8-14(12)19/h2-3,5,7-8,15H,4,6,9-11H2,1H3,(H,22,26)
InChIKeyGFOOBPGKWNVZRU-UHFFFAOYSA-N
MW410.90 g/mol
LogP2.28
Rot. Bonds6

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

2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide (PubChem CID 74229868) 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-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
PubChem CID74229868
Molecular FormulaC18H20ClFN4O2S
Molecular Weight410.90 g/mol
Exact Mass410.10
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESCN(Cc1nccs1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H20ClFN4O2S/c1-23(11-16-21-5-7-27-16)17(25)9-15-18(26)22-4-6-24(15)10-12-2-3-13(20)8-14(12)19/h2-3,5,7-8,15H,4,6,9-11H2,1H3,(H,22,26)
InChIKeyGFOOBPGKWNVZRU-UHFFFAOYSA-N
XLogP2.28
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.28
H-Bond Donors ≤ 51
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-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide (CID 74229868) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide is CN(Cc1nccs1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The InChIKey is GFOOBPGKWNVZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2S/c1-23(11-16-21-5-7-27-16)17(25)9-15-18(26)22-4-6-24(15)10-12-2-3-13(20)8-14(12)19/h2-3,5,7-8,15H,4,6,9-11H2,1H3,(H,22,26).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide has a molecular weight of 410.90 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 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-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide is sourced from PubChem (CID 74229868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).