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

C30H34F2N4O3S — CID 121336034

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

N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (PubChem CID 121336034) has the molecular formula C30H34F2N4O3S and a molecular weight of 568.69 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]-4-methyl-2-(propanoylamino)-1,3-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]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
• PubChem CID: 121336034
• Molecular Formula: C30H34F2N4O3S
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.23
• IUPAC Name: N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
• SMILES: CCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3CCc4cc(OCC5CC5(F)F)ccc4C3)cc2)s1
• InChI: InChI=1S/C30H34F2N4O3S/c1-4-26(37)35-29-34-19(3)27(40-29)28(38)33-18(2)21-7-5-20(6-8-21)15-36-12-11-22-13-25(10-9-23(22)16-36)39-17-24-14-30(24,31)32/h5-10,13,18,24H,4,11-12,14-17H2,1-3H3,(H,33,38)(H,34,35,37)/t18-,24?/m0/s1
• InChIKey: NQENCPAYYVISEZ-VEXWJQHLSA-N
• XLogP: 5.88
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-4-methyl-2-(propanoylamino)-1,3-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]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (CID 121336034) is N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-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]-4-methyl-2-(propanoylamino)-1,3-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]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is CCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3CCc4cc(OCC5CC5(F)F)ccc4C3)cc2)s1.

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

The InChIKey is NQENCPAYYVISEZ-VEXWJQHLSA-N. The full InChI is InChI=1S/C30H34F2N4O3S/c1-4-26(37)35-29-34-19(3)27(40-29)28(38)33-18(2)21-7-5-20(6-8-21)15-36-12-11-22-13-25(10-9-23(22)16-36)39-17-24-14-30(24,31)32/h5-10,13,18,24H,4,11-12,14-17H2,1-3H3,(H,33,38)(H,34,35,37)/t18-,24?/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]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?

N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 568.69 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).