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

C12H17N5OS — CID 81493337

IUPAC2-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESCN(CCCN)CC(=O)Nc1cccc2c1N=S=N2
InChIInChI=1S/C12H17N5OS/c1-17(7-3-6-13)8-11(18)14-9-4-2-5-10-12(9)16-19-15-10/h2,4-5H,3,6-8,13H2,1H3,(H,14,18)
InChIKeyUXNKOPKWLNTLJP-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.63
Rot. Bonds6

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

2-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (PubChem CID 81493337) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
PubChem CID81493337
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name2-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESCN(CCCN)CC(=O)Nc1cccc2c1N=S=N2
InChIInChI=1S/C12H17N5OS/c1-17(7-3-6-13)8-11(18)14-9-4-2-5-10-12(9)16-19-15-10/h2,4-5H,3,6-8,13H2,1H3,(H,14,18)
InChIKeyUXNKOPKWLNTLJP-UHFFFAOYSA-N
XLogP1.63
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912885
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[methyl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106614179
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 78962064
2-[3-aminopropyl(methyl)amino]-N-(4-chloro-2-methylphenyl)acetamide
CID 81492824
2-[2-aminoethyl(methyl)amino]-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 55103464
2-[5-aminopentyl(methyl)amino]-N-phenylacetamide
CID 107207153
2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride
CID 119909019
2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 78792958
2-[4-(1-aminoethyl)triazol-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 114419583
N-(2,3-dichlorophenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide
CID 114230839
4-amino-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbutanamide;hydrochloride
CID 119268380
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl(methyl)amino]-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-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (CID 81493337) is 2-[3-aminopropyl(methyl)amino]-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-[3-aminopropyl(methyl)amino]-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-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is CN(CCCN)CC(=O)Nc1cccc2c1N=S=N2.
What is the InChIKey of 2-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The InChIKey is UXNKOPKWLNTLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-17(7-3-6-13)8-11(18)14-9-4-2-5-10-12(9)16-19-15-10/h2,4-5H,3,6-8,13H2,1H3,(H,14,18).
What are the key properties of 2-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
2-[3-aminopropyl(methyl)amino]-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 279.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl(methyl)amino]-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 81493337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).