15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

C23H24ClN5O2S — CID 4859726

About 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (PubChem CID 4859726) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.

Molecular Properties

• Compound Name: 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
• PubChem CID: 4859726
• Molecular Formula: C23H24ClN5O2S
• Molecular Weight: 470.00 g/mol
• Exact Mass: 469.13
• IUPAC Name: 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
• SMILES: Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCN)nc3c2c2c1COC(C)(C)C2
• InChI: InChI=1S/C23H24ClN5O2S/c1-12-16-11-31-23(2,3)10-15(16)17-18-19(32-20(17)27-12)21(30)29(22(28-18)26-8-7-25)14-6-4-5-13(24)9-14/h4-6,9H,7-8,10-11,25H2,1-3H3,(H,26,28)
• InChIKey: KCAANTLEXQECNW-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.00
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?

The IUPAC name of 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (CID 4859726) is 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.

What is the SMILES notation for 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?

The canonical SMILES for 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCN)nc3c2c2c1COC(C)(C)C2.

What is the InChIKey of 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?

The InChIKey is KCAANTLEXQECNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-12-16-11-31-23(2,3)10-15(16)17-18-19(32-20(17)27-12)21(30)29(22(28-18)26-8-7-25)14-6-4-5-13(24)9-14/h4-6,9H,7-8,10-11,25H2,1-3H3,(H,26,28).

What are the key properties of 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?

15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one has a molecular weight of 470.00 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2-aminoethylamino)-14-(3-chlorophenyl)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is sourced from PubChem (CID 4859726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).