3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one

C22H24ClN3OS — CID 161037082

About 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one

3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one (PubChem CID 161037082) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one.

Molecular Properties

• Compound Name: 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one
• PubChem CID: 161037082
• Molecular Formula: C22H24ClN3OS
• Molecular Weight: 413.97 g/mol
• Exact Mass: 413.13
• IUPAC Name: 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one
• SMILES: Cc1ccccc1CC(CN)CC(=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2
• InChI: InChI=1S/C22H24ClN3OS/c1-14-5-2-3-6-16(14)9-15(12-24)10-19(27)21-11-17-20(28-21)7-4-8-26-22(17)18(23)13-25-26/h2-3,5-6,11,13,15H,4,7-10,12,24H2,1H3
• InChIKey: ISLLNLJCQOJMNQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 60.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.97
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one?

The IUPAC name of 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one (CID 161037082) is 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one.

What is the SMILES notation for 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one?

The canonical SMILES for 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one is Cc1ccccc1CC(CN)CC(=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2.

What is the InChIKey of 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one?

The InChIKey is ISLLNLJCQOJMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-14-5-2-3-6-16(14)9-15(12-24)10-19(27)21-11-17-20(28-21)7-4-8-26-22(17)18(23)13-25-26/h2-3,5-6,11,13,15H,4,7-10,12,24H2,1H3.

What are the key properties of 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one?

3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one has a molecular weight of 413.97 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 161037082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).