5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C22H27ClN4O3S — CID 5038699

About 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 5038699) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 5038699
• Molecular Formula: C22H27ClN4O3S
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.15
• IUPAC Name: 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: CC(O)CN(CC(C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C)C3
• InChI: InChI=1S/C22H27ClN4O3S/c1-13(28)10-26(11-14(2)29)22-24-20-19(17-8-9-25(3)12-18(17)31-20)21(30)27(22)16-6-4-15(23)5-7-16/h4-7,13-14,28-29H,8-12H2,1-3H3
• InChIKey: SLJSBZQRBQOLKB-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 81.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.00
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 5038699) is 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(O)CN(CC(C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C)C3.

What is the InChIKey of 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is SLJSBZQRBQOLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-13(28)10-26(11-14(2)29)22-24-20-19(17-8-9-25(3)12-18(17)31-20)21(30)27(22)16-6-4-15(23)5-7-16/h4-7,13-14,28-29H,8-12H2,1-3H3.

What are the key properties of 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 463.00 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 5038699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).