N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide

C27H35N5O4S — CID 22423985

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide (PubChem CID 22423985) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
• PubChem CID: 22423985
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
• SMILES: CCOc1ccc(CCNC(=O)CCCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc1OCC
• InChI: InChI=1S/C27H35N5O4S/c1-5-35-21-11-10-19(16-22(21)36-6-2)12-14-28-24(33)9-7-8-23-29-30-27-31(17-18(3)4)26(34)25-20(32(23)27)13-15-37-25/h10-11,13,15-16,18H,5-9,12,14,17H2,1-4H3,(H,28,33)
• InChIKey: UHWRIFMVWAPBEI-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide?

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide (CID 22423985) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide.

What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide?

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide is CCOc1ccc(CCNC(=O)CCCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc1OCC.

What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide?

The InChIKey is UHWRIFMVWAPBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-5-35-21-11-10-19(16-22(21)36-6-2)12-14-28-24(33)9-7-8-23-29-30-27-31(17-18(3)4)26(34)25-20(32(23)27)13-15-37-25/h10-11,13,15-16,18H,5-9,12,14,17H2,1-4H3,(H,28,33).

What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide?

N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide has a molecular weight of 525.68 g/mol, XLogP of 4.24, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide is sourced from PubChem (CID 22423985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).