N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide

C31H31N3O3S — CID 42859953

IUPACN-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
SMILESCCC(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4cccc(C)c4)cs3)cc2C1c1ccc(C)cc1
InChIInChI=1S/C31H31N3O3S/c1-4-29(35)34-15-14-22-12-13-25(17-26(22)30(34)23-10-8-20(2)9-11-23)37-18-28-33-27(19-38-28)31(36)32-24-7-5-6-21(3)16-24/h5-13,16-17,19,30H,4,14-15,18H2,1-3H3,(H,32,36)
InChIKeyUHGMNHUQYOOLRH-UHFFFAOYSA-N
MW525.67 g/mol
LogP6.48
Rot. Bonds7

About N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide

N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42859953) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
PubChem CID42859953
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC NameN-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
SMILESCCC(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4cccc(C)c4)cs3)cc2C1c1ccc(C)cc1
InChIInChI=1S/C31H31N3O3S/c1-4-29(35)34-15-14-22-12-13-25(17-26(22)30(34)23-10-8-20(2)9-11-23)37-18-28-33-27(19-38-28)31(36)32-24-7-5-6-21(3)16-24/h5-13,16-17,19,30H,4,14-15,18H2,1-3H3,(H,32,36)
InChIKeyUHGMNHUQYOOLRH-UHFFFAOYSA-N
XLogP6.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 46057636
N-(4-methoxyphenyl)-2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1,3-thiazole-4-carboxamide
CID 42859812
N,N-diethyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 93335764
N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42867638
N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 98239812
N-[(4-fluorophenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42867642
N-benzyl-N-methyl-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 46058182
2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 93334360
N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 98239662
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 42860970
N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 93334809
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide
CID 46058210

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (CID 42859953) is N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is CCC(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4cccc(C)c4)cs3)cc2C1c1ccc(C)cc1.
What is the InChIKey of N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UHGMNHUQYOOLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-4-29(35)34-15-14-22-12-13-25(17-26(22)30(34)23-10-8-20(2)9-11-23)37-18-28-33-27(19-38-28)31(36)32-24-7-5-6-21(3)16-24/h5-13,16-17,19,30H,4,14-15,18H2,1-3H3,(H,32,36).
What are the key properties of N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42859953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).