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

C29H33FN4O3S — CID 121336064

About 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-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-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 121336064) has the molecular formula C29H33FN4O3S and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-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-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 121336064
• Molecular Formula: C29H33FN4O3S
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-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(F)C3)cc2)s1
• InChI: InChI=1S/C29H33FN4O3S/c1-17(31-28(36)27-18(2)32-29(38-27)33-19(3)35)22-8-6-20(7-9-22)13-34-14-23-10-11-24(37-16-21-4-5-21)12-25(23)26(30)15-34/h6-12,17,21,26H,4-5,13-16H2,1-3H3,(H,31,36)(H,32,33,35)/t17-,26?/m0/s1
• InChIKey: UELKRYOOIFRCNI-WFFHQLTOSA-N
• XLogP: 5.72
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	5.72
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-[[6-(cyclopropylmethoxy)-4-fluoro-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-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 121336064) is 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-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-fluoro-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-fluoro-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(F)C3)cc2)s1.

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

The InChIKey is UELKRYOOIFRCNI-WFFHQLTOSA-N. The full InChI is InChI=1S/C29H33FN4O3S/c1-17(31-28(36)27-18(2)32-29(38-27)33-19(3)35)22-8-6-20(7-9-22)13-34-14-23-10-11-24(37-16-21-4-5-21)12-25(23)26(30)15-34/h6-12,17,21,26H,4-5,13-16H2,1-3H3,(H,31,36)(H,32,33,35)/t17-,26?/m0/s1.

What are the key properties of 2-acetamido-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-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-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 5.72, 9 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-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).