2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C19H22FN3O2S — CID 45199245

IUPAC2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)s1
InChIInChI=1S/C19H22FN3O2S/c1-13-2-7-16(26-13)11-22-18(24)10-17-19(25)21-8-9-23(17)12-14-3-5-15(20)6-4-14/h2-7,17H,8-12H2,1H3,(H,21,25)(H,22,24)
InChIKeyPOSXMSCYBHGRDG-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.20
Rot. Bonds6

About 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 45199245) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID45199245
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)s1
InChIInChI=1S/C19H22FN3O2S/c1-13-2-7-16(26-13)11-22-18(24)10-17-19(25)21-8-9-23(17)12-14-3-5-15(20)6-4-14/h2-7,17H,8-12H2,1H3,(H,21,25)(H,22,24)
InChIKeyPOSXMSCYBHGRDG-UHFFFAOYSA-N
XLogP2.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 45199245) is 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is POSXMSCYBHGRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-13-2-7-16(26-13)11-22-18(24)10-17-19(25)21-8-9-23(17)12-14-3-5-15(20)6-4-14/h2-7,17H,8-12H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 375.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 45199245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).