N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide

C19H13N5OS2 — CID 7549614

IUPACN-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
SMILESO=C(CSC1=Nc2cccc3cccc(c23)N1)Nc1cccc2c1N=S=N2
InChIInChI=1S/C19H13N5OS2/c25-16(20-14-8-3-9-15-18(14)24-27-23-15)10-26-19-21-12-6-1-4-11-5-2-7-13(22-19)17(11)12/h1-9H,10H2,(H,20,25)(H,21,22)
InChIKeyWWXLUCGYCUHWLB-UHFFFAOYSA-N
MW391.48 g/mol
LogP5.35
Rot. Bonds3

About N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide

N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide (PubChem CID 7549614) has the molecular formula C19H13N5OS2 and a molecular weight of 391.48 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-(1H-perimidin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
PubChem CID7549614
Molecular FormulaC19H13N5OS2
Molecular Weight391.48 g/mol
Exact Mass391.06
IUPAC NameN-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
SMILESO=C(CSC1=Nc2cccc3cccc(c23)N1)Nc1cccc2c1N=S=N2
InChIInChI=1S/C19H13N5OS2/c25-16(20-14-8-3-9-15-18(14)24-27-23-15)10-26-19-21-12-6-1-4-11-5-2-7-13(22-19)17(11)12/h1-9H,10H2,(H,20,25)(H,21,22)
InChIKeyWWXLUCGYCUHWLB-UHFFFAOYSA-N
XLogP5.35
TPSA78.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

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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-(1H-perimidin-2-ylsulfanyl)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-(1H-perimidin-2-ylsulfanyl)acetamide (CID 7549614) is N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)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-(1H-perimidin-2-ylsulfanyl)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-(1H-perimidin-2-ylsulfanyl)acetamide is O=C(CSC1=Nc2cccc3cccc(c23)N1)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-(1H-perimidin-2-ylsulfanyl)acetamide?
The InChIKey is WWXLUCGYCUHWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS2/c25-16(20-14-8-3-9-15-18(14)24-27-23-15)10-26-19-21-12-6-1-4-11-5-2-7-13(22-19)17(11)12/h1-9H,10H2,(H,20,25)(H,21,22).
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-(1H-perimidin-2-ylsulfanyl)acetamide?
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide has a molecular weight of 391.48 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1H-perimidin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 7549614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).