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

C29H32F2N4O3S — CID 121336075

IUPAC2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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(CN3CCc4cc(OCC5CC5(F)F)ccc4C3)cc2)s1
InChIInChI=1S/C29H32F2N4O3S/c1-17(32-27(37)26-18(2)33-28(39-26)34-19(3)36)21-6-4-20(5-7-21)14-35-11-10-22-12-25(9-8-23(22)15-35)38-16-24-13-29(24,30)31/h4-9,12,17,24H,10-11,13-16H2,1-3H3,(H,32,37)(H,33,34,36)/t17-,24?/m0/s1
InChIKeyYXKPWQZHHBYKRE-KEJDIYNNSA-N
MW554.66 g/mol
LogP5.49
Rot. Bonds9

About 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 121336075) has the molecular formula C29H32F2N4O3S and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID121336075
Molecular FormulaC29H32F2N4O3S
Molecular Weight554.66 g/mol
Exact Mass554.22
IUPAC Name2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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(CN3CCc4cc(OCC5CC5(F)F)ccc4C3)cc2)s1
InChIInChI=1S/C29H32F2N4O3S/c1-17(32-27(37)26-18(2)33-28(39-26)34-19(3)36)21-6-4-20(5-7-21)14-35-11-10-22-12-25(9-8-23(22)15-35)38-16-24-13-29(24,30)31/h4-9,12,17,24H,10-11,13-16H2,1-3H3,(H,32,37)(H,33,34,36)/t17-,24?/m0/s1
InChIKeyYXKPWQZHHBYKRE-KEJDIYNNSA-N
XLogP5.49
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 121336075) is 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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]-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]-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(CN3CCc4cc(OCC5CC5(F)F)ccc4C3)cc2)s1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is YXKPWQZHHBYKRE-KEJDIYNNSA-N. The full InChI is InChI=1S/C29H32F2N4O3S/c1-17(32-27(37)26-18(2)33-28(39-26)34-19(3)36)21-6-4-20(5-7-21)14-35-11-10-22-12-25(9-8-23(22)15-35)38-16-24-13-29(24,30)31/h4-9,12,17,24H,10-11,13-16H2,1-3H3,(H,32,37)(H,33,34,36)/t17-,24?/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-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]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 554.66 g/mol, XLogP of 5.49, 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-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).