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

C30H33F2N3O4S — CID 158315161

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

N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide (PubChem CID 158315161) has the molecular formula C30H33F2N3O4S and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 158315161
• Molecular Formula: C30H33F2N3O4S
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.22
• IUPAC Name: N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide
• SMILES: CC(=O)Cc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5(F)F)cc4C(O)C3)cc2)s1
• InChI: InChI=1S/C30H33F2N3O4S/c1-17(36)10-27-33-19(3)28(40-27)29(38)34-18(2)21-6-4-20(5-7-21)13-35-14-22-8-9-24(11-25(22)26(37)15-35)39-16-23-12-30(23,31)32/h4-9,11,18,23,26,37H,10,12-16H2,1-3H3,(H,34,38)/t18-,23?,26?/m0/s1
• InChIKey: GOEGHYBVAZRHNA-MSQOXCFKSA-N
• XLogP: 5.16
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide (CID 158315161) is N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide is CC(=O)Cc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5(F)F)cc4C(O)C3)cc2)s1.

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

The InChIKey is GOEGHYBVAZRHNA-MSQOXCFKSA-N. The full InChI is InChI=1S/C30H33F2N3O4S/c1-17(36)10-27-33-19(3)28(40-27)29(38)34-18(2)21-6-4-20(5-7-21)13-35-14-22-8-9-24(11-25(22)26(37)15-35)39-16-23-12-30(23,31)32/h4-9,11,18,23,26,37H,10,12-16H2,1-3H3,(H,34,38)/t18-,23?,26?/m0/s1.

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

N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158315161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).