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

C13H17N5OS — CID 82713552

IUPACN-(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
SMILESC[C@@H]1CNCCN1CC(=O)Nc1cccc2c1N=S=N2
InChIInChI=1S/C13H17N5OS/c1-9-7-14-5-6-18(9)8-12(19)15-10-3-2-4-11-13(10)17-20-16-11/h2-4,9,14H,5-8H2,1H3,(H,15,19)/t9-/m1/s1
InChIKeyQXOGBEKCUYEWLG-SECBINFHSA-N
MW291.38 g/mol
LogP1.65
Rot. Bonds3

About 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

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 (PubChem CID 82713552) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID82713552
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN-(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
SMILESC[C@@H]1CNCCN1CC(=O)Nc1cccc2c1N=S=N2
InChIInChI=1S/C13H17N5OS/c1-9-7-14-5-6-18(9)8-12(19)15-10-3-2-4-11-13(10)17-20-16-11/h2-4,9,14H,5-8H2,1H3,(H,15,19)/t9-/m1/s1
InChIKeyQXOGBEKCUYEWLG-SECBINFHSA-N
XLogP1.65
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
N-(2-methylphenyl)-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82704678
N-(2-iodophenyl)-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82714024
2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 82713934
N-(2-ethoxyphenyl)-2-(2-methylpiperazin-1-yl)acetamide
CID 62671745
N-(2,6-dichlorophenyl)-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82713393
N-(2,4-difluorophenyl)-2-[(2R)-2-methylpiperazin-1-yl]acetamide
CID 82713919
N-(3-acetylphenyl)-2-(2-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119916490
N-(2,5-dichlorophenyl)-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82704869
N-(2,4-dimethylphenyl)-2-(2-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119916399
N-(4-fluorophenyl)-2-(2-methylpiperazin-1-yl)acetamide
CID 62672477
N-(2-chloro-4-methylphenyl)-2-(2-methylpiperazin-1-yl)acetamide
CID 62673321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CNCCN1CC(=O)Nc1cccc2c1N=S=N2.
What is the InChIKey of 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?
The InChIKey is QXOGBEKCUYEWLG-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9-7-14-5-6-18(9)8-12(19)15-10-3-2-4-11-13(10)17-20-16-11/h2-4,9,14H,5-8H2,1H3,(H,15,19)/t9-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 291.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 82713552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).