N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

C25H28N6O3S — CID 74221849

IUPACN-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cc(OC)ncc3c2)[nH]1
InChIInChI=1S/C25H28N6O3S/c1-26-22(32)7-5-3-4-6-19(31-25(33)21-14-27-15-35-21)24-29-13-20(30-24)17-9-8-16-11-23(34-2)28-12-18(16)10-17/h8-15,19H,3-7H2,1-2H3,(H,26,32)(H,29,30)(H,31,33)/t19-/m0/s1
InChIKeyVJGFGCINFNGXCT-IBGZPJMESA-N
MW492.61 g/mol
LogP4.26
Rot. Bonds11

About N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 74221849) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID74221849
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cc(OC)ncc3c2)[nH]1
InChIInChI=1S/C25H28N6O3S/c1-26-22(32)7-5-3-4-6-19(31-25(33)21-14-27-15-35-21)24-29-13-20(30-24)17-9-8-16-11-23(34-2)28-12-18(16)10-17/h8-15,19H,3-7H2,1-2H3,(H,26,32)(H,29,30)(H,31,33)/t19-/m0/s1
InChIKeyVJGFGCINFNGXCT-IBGZPJMESA-N
XLogP4.26
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl)thiazole-5-carboxamide
CID 74221662
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221756
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221848
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1,3-thiazole-5-carboxamide
CID 162647804
N-[(1S)-5-[(2-hydroxy-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162652548
N-[(1S)-5-[(2-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162658937
N-[(1S)-5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162671545
N-[(1S)-5-[(2-hydroxy-5-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162667559
N-[(1S)-1-[5-(1-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 90149143
N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
CID 90149517
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide
CID 162652074
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide
CID 162650606

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 74221849) is N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cc(OC)ncc3c2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VJGFGCINFNGXCT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-26-22(32)7-5-3-4-6-19(31-25(33)21-14-27-15-35-21)24-29-13-20(30-24)17-9-8-16-11-23(34-2)28-12-18(16)10-17/h8-15,19H,3-7H2,1-2H3,(H,26,32)(H,29,30)(H,31,33)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 74221849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).