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

C13H17N5OS — CID 107424306

IUPACN-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]acetamide
SMILESCC1(NCC(=O)Nc2cccc3c2N=S=N3)CCNC1
InChIInChI=1S/C13H17N5OS/c1-13(5-6-14-8-13)15-7-11(19)16-9-3-2-4-10-12(9)18-20-17-10/h2-4,14-15H,5-8H2,1H3,(H,16,19)
InChIKeyCYSZIQMGDGLDBA-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.69
Rot. Bonds4

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

N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]acetamide (PubChem CID 107424306) 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-[(3-methylpyrrolidin-3-yl)amino]acetamide.

Molecular Properties

Compound NameN-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]acetamide
PubChem CID107424306
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-[(3-methylpyrrolidin-3-yl)amino]acetamide
SMILESCC1(NCC(=O)Nc2cccc3c2N=S=N3)CCNC1
InChIInChI=1S/C13H17N5OS/c1-13(5-6-14-8-13)15-7-11(19)16-9-3-2-4-10-12(9)18-20-17-10/h2-4,14-15H,5-8H2,1H3,(H,16,19)
InChIKeyCYSZIQMGDGLDBA-UHFFFAOYSA-N
XLogP1.69
TPSA77.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.69
H-Bond Donors ≤ 53
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-[(3-methylpyrrolidin-3-yl)amino]acetamide with MolForge

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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-[(3-methylpyrrolidin-3-yl)amino]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-[(3-methylpyrrolidin-3-yl)amino]acetamide (CID 107424306) is N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]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-[(3-methylpyrrolidin-3-yl)amino]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-[(3-methylpyrrolidin-3-yl)amino]acetamide is CC1(NCC(=O)Nc2cccc3c2N=S=N3)CCNC1.
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-[(3-methylpyrrolidin-3-yl)amino]acetamide?
The InChIKey is CYSZIQMGDGLDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-13(5-6-14-8-13)15-7-11(19)16-9-3-2-4-10-12(9)18-20-17-10/h2-4,14-15H,5-8H2,1H3,(H,16,19).
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-[(3-methylpyrrolidin-3-yl)amino]acetamide?
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]acetamide has a molecular weight of 291.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 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-[(3-methylpyrrolidin-3-yl)amino]acetamide is sourced from PubChem (CID 107424306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).