2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C29H34N4O4S — CID 121336032

About 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 121336032) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-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-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 121336032
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-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(CN3Cc4ccc(OCC5CC5)cc4C(O)C3)cc2)s1
• InChI: InChI=1S/C29H34N4O4S/c1-17(30-28(36)27-18(2)31-29(38-27)32-19(3)34)22-8-6-20(7-9-22)13-33-14-23-10-11-24(37-16-21-4-5-21)12-25(23)26(35)15-33/h6-12,17,21,26,35H,4-5,13-16H2,1-3H3,(H,30,36)(H,31,32,34)/t17-,26?/m0/s1
• InChIKey: BUOMUPSKCGGYFW-WFFHQLTOSA-N
• XLogP: 4.74
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-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-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 121336032) is 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-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-[[6-(cyclopropylmethoxy)-4-hydroxy-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-[[6-(cyclopropylmethoxy)-4-hydroxy-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(CN3Cc4ccc(OCC5CC5)cc4C(O)C3)cc2)s1.

What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is BUOMUPSKCGGYFW-WFFHQLTOSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-17(30-28(36)27-18(2)31-29(38-27)32-19(3)34)22-8-6-20(7-9-22)13-33-14-23-10-11-24(37-16-21-4-5-21)12-25(23)26(35)15-33/h6-12,17,21,26,35H,4-5,13-16H2,1-3H3,(H,30,36)(H,31,32,34)/t17-,26?/m0/s1.

What are the key properties of 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).