N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide

C27H29N5O3S2 — CID 3704423

About N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide

N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide (PubChem CID 3704423) has the molecular formula C27H29N5O3S2 and a molecular weight of 535.70 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide
• PubChem CID: 3704423
• Molecular Formula: C27H29N5O3S2
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.17
• IUPAC Name: N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide
• SMILES: COc1ccc(NC(=O)C(C)Sc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1
• InChI: InChI=1S/C27H29N5O3S2/c1-16(25(33)30-17-7-9-18(34-2)10-8-17)36-27-23-22(28-15-29-27)21-19-5-3-4-6-20(19)24(31-26(21)37-23)32-11-13-35-14-12-32/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,30,33)
• InChIKey: JHNSPDZYIVWFMZ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide (CID 3704423) is N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide is COc1ccc(NC(=O)C(C)Sc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide?

The InChIKey is JHNSPDZYIVWFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S2/c1-16(25(33)30-17-7-9-18(34-2)10-8-17)36-27-23-22(28-15-29-27)21-19-5-3-4-6-20(19)24(31-26(21)37-23)32-11-13-35-14-12-32/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,30,33).

What are the key properties of N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide?

N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide has a molecular weight of 535.70 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide is sourced from PubChem (CID 3704423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).