2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C29H34N4O3S — CID 121336072

About 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 121336072) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 121336072
• Molecular Formula: C29H34N4O3S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.24
• IUPAC Name: 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3CCc4c(cccc4OC4CCC4)C3)cc2)s1
• InChI: InChI=1S/C29H34N4O3S/c1-18(30-28(35)27-19(2)31-29(37-27)32-20(3)34)22-12-10-21(11-13-22)16-33-15-14-25-23(17-33)6-4-9-26(25)36-24-7-5-8-24/h4,6,9-13,18,24H,5,7-8,14-17H2,1-3H3,(H,30,35)(H,31,32,34)/t18-/m0/s1
• InChIKey: XHBPGQXOKSNQOJ-SFHVURJKSA-N
• XLogP: 5.39
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 121336072) is 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3CCc4c(cccc4OC4CCC4)C3)cc2)s1.

What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is XHBPGQXOKSNQOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-18(30-28(35)27-19(2)31-29(37-27)32-20(3)34)22-12-10-21(11-13-22)16-33-15-14-25-23(17-33)6-4-9-26(25)36-24-7-5-8-24/h4,6,9-13,18,24H,5,7-8,14-17H2,1-3H3,(H,30,35)(H,31,32,34)/t18-/m0/s1.

What are the key properties of 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).