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

C29H32F2N4O4S — CID 121336076

IUPAC2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5(F)F)cc4C(O)C3)cc2)s1
InChIInChI=1S/C29H32F2N4O4S/c1-16(32-27(38)26-17(2)33-28(40-26)34-18(3)36)20-6-4-19(5-7-20)12-35-13-21-8-9-23(10-24(21)25(37)14-35)39-15-22-11-29(22,30)31/h4-10,16,22,25,37H,11-15H2,1-3H3,(H,32,38)(H,33,34,36)/t16-,22?,25?/m0/s1
InChIKeyXCHQRAFMRXFDPD-FPXRNPNWSA-N
MW570.66 g/mol
LogP4.98
Rot. Bonds9

About 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 121336076) has the molecular formula C29H32F2N4O4S and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID121336076
Molecular FormulaC29H32F2N4O4S
Molecular Weight570.66 g/mol
Exact Mass570.21
IUPAC Name2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5(F)F)cc4C(O)C3)cc2)s1
InChIInChI=1S/C29H32F2N4O4S/c1-16(32-27(38)26-17(2)33-28(40-26)34-18(3)36)20-6-4-19(5-7-20)12-35-13-21-8-9-23(10-24(21)25(37)14-35)39-15-22-11-29(22,30)31/h4-10,16,22,25,37H,11-15H2,1-3H3,(H,32,38)(H,33,34,36)/t16-,22?,25?/m0/s1
InChIKeyXCHQRAFMRXFDPD-FPXRNPNWSA-N
XLogP4.98
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 121336076) is 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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-[(2,2-difluorocyclopropyl)methoxy]-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-[(2,2-difluorocyclopropyl)methoxy]-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(F)F)cc4C(O)C3)cc2)s1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is XCHQRAFMRXFDPD-FPXRNPNWSA-N. The full InChI is InChI=1S/C29H32F2N4O4S/c1-16(32-27(38)26-17(2)33-28(40-26)34-18(3)36)20-6-4-19(5-7-20)12-35-13-21-8-9-23(10-24(21)25(37)14-35)39-15-22-11-29(22,30)31/h4-10,16,22,25,37H,11-15H2,1-3H3,(H,32,38)(H,33,34,36)/t16-,22?,25?/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 570.66 g/mol, XLogP of 4.98, 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-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).