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

C26H27F2N3O2S — CID 118940364

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

N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,2-thiazole-5-carboxamide (PubChem CID 118940364) has the molecular formula C26H27F2N3O2S and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,2-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,2-thiazole-5-carboxamide
• PubChem CID: 118940364
• Molecular Formula: C26H27F2N3O2S
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.18
• IUPAC Name: N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,2-thiazole-5-carboxamide
• SMILES: C[C@H](NC(=O)c1ccns1)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1
• InChI: InChI=1S/C26H27F2N3O2S/c1-17(30-25(32)24-8-10-29-34-24)19-4-2-18(3-5-19)14-31-11-9-20-12-23(7-6-21(20)15-31)33-16-22-13-26(22,27)28/h2-8,10,12,17,22H,9,11,13-16H2,1H3,(H,30,32)/t17-,22?/m0/s1
• InChIKey: QIIPAWRGZVVGPD-LBOXEOMUSA-N
• XLogP: 5.23
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,2-thiazole-5-carboxamide (CID 118940364) is N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,2-thiazole-5-carboxamide.

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

The canonical SMILES for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,2-thiazole-5-carboxamide is C[C@H](NC(=O)c1ccns1)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1.

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

The InChIKey is QIIPAWRGZVVGPD-LBOXEOMUSA-N. The full InChI is InChI=1S/C26H27F2N3O2S/c1-17(30-25(32)24-8-10-29-34-24)19-4-2-18(3-5-19)14-31-11-9-20-12-23(7-6-21(20)15-31)33-16-22-13-26(22,27)28/h2-8,10,12,17,22H,9,11,13-16H2,1H3,(H,30,32)/t17-,22?/m0/s1.

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

N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,2-thiazole-5-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 118940364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).