2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide

C18H18FN5OS — CID 120756569

IUPAC2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESO=C(CN1CCNCC1c1cccc(F)c1)Nc1cccc2c1N=S=N2
InChIInChI=1S/C18H18FN5OS/c19-13-4-1-3-12(9-13)16-10-20-7-8-24(16)11-17(25)21-14-5-2-6-15-18(14)23-26-22-15/h1-6,9,16,20H,7-8,10-11H2,(H,21,25)
InChIKeyHSEAPOXISXHBSV-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.14
Rot. Bonds4

About 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide

2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (PubChem CID 120756569) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
PubChem CID120756569
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESO=C(CN1CCNCC1c1cccc(F)c1)Nc1cccc2c1N=S=N2
InChIInChI=1S/C18H18FN5OS/c19-13-4-1-3-12(9-13)16-10-20-7-8-24(16)11-17(25)21-14-5-2-6-15-18(14)23-26-22-15/h1-6,9,16,20H,7-8,10-11H2,(H,21,25)
InChIKeyHSEAPOXISXHBSV-UHFFFAOYSA-N
XLogP3.14
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide with MolForge

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Related Compounds

N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[(2R)-2-methylpiperazin-1-yl]acetamide
CID 82713552
N-(2-bromophenyl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120756344
N-(4-fluorophenyl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120756678
N-(2,5-dimethylphenyl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120756812
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
CID 120756456
N-(2,6-dichlorophenyl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120756950
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 120757093
N-(4-chloro-2-methylphenyl)-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120757048
N-cyclopropyl-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide
CID 120756405
N-[(2,3-dimethylphenyl)carbamoyl]-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide
CID 120756139
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]acetamide
CID 120757045
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-propylacetamide
CID 120756453

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The IUPAC name of 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (CID 120756569) is 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.
What is the SMILES notation for 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The canonical SMILES for 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is O=C(CN1CCNCC1c1cccc(F)c1)Nc1cccc2c1N=S=N2.
What is the InChIKey of 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The InChIKey is HSEAPOXISXHBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c19-13-4-1-3-12(9-13)16-10-20-7-8-24(16)11-17(25)21-14-5-2-6-15-18(14)23-26-22-15/h1-6,9,16,20H,7-8,10-11H2,(H,21,25).
What are the key properties of 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide has a molecular weight of 371.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is sourced from PubChem (CID 120756569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).