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

C46H51N13O4S2 — CID 90120369

IUPACN-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3[nH]ncc3c2)[nH]1.CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIInChI=1S/C24H26N6O2S.C22H25N7O2S/c1-25-22(31)6-4-2-3-5-19(30-24(32)21-14-27-15-33-21)23-28-13-20(29-23)17-8-7-16-9-10-26-12-18(16)11-17;1-23-20(30)6-4-2-3-5-17(28-22(31)19-12-24-13-32-19)21-25-11-18(27-21)14-7-8-16-15(9-14)10-26-29-16/h7-15,19H,2-6H2,1H3,(H,25,31)(H,28,29)(H,30,32);7-13,17H,2-6H2,1H3,(H,23,30)(H,25,27)(H,26,29)(H,28,31)/t19-;17-/m00/s1
InChIKeyXJKCBFONFRLDFH-LCYKAAMYSA-N
MW914.14 g/mol
LogP7.83
Rot. Bonds20

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

N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 90120369) has the molecular formula C46H51N13O4S2 and a molecular weight of 914.14 g/mol. Its IUPAC name is N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID90120369
Molecular FormulaC46H51N13O4S2
Molecular Weight914.14 g/mol
Exact Mass913.36
IUPAC NameN-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3[nH]ncc3c2)[nH]1.CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIInChI=1S/C24H26N6O2S.C22H25N7O2S/c1-25-22(31)6-4-2-3-5-19(30-24(32)21-14-27-15-33-21)23-28-13-20(29-23)17-8-7-16-9-10-26-12-18(16)11-17;1-23-20(30)6-4-2-3-5-17(28-22(31)19-12-24-13-32-19)21-25-11-18(27-21)14-7-8-16-15(9-14)10-26-29-16/h7-15,19H,2-6H2,1H3,(H,25,31)(H,28,29)(H,30,32);7-13,17H,2-6H2,1H3,(H,23,30)(H,25,27)(H,26,29)(H,28,31)/t19-;17-/m00/s1
InChIKeyXJKCBFONFRLDFH-LCYKAAMYSA-N
XLogP7.83
TPSA241.11 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500914.14
LogP ≤ 57.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 90120369) is N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-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-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-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(-c2ccc3[nH]ncc3c2)[nH]1.CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccncc3c2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is XJKCBFONFRLDFH-LCYKAAMYSA-N. The full InChI is InChI=1S/C24H26N6O2S.C22H25N7O2S/c1-25-22(31)6-4-2-3-5-19(30-24(32)21-14-27-15-33-21)23-28-13-20(29-23)17-8-7-16-9-10-26-12-18(16)11-17;1-23-20(30)6-4-2-3-5-17(28-22(31)19-12-24-13-32-19)21-25-11-18(27-21)14-7-8-16-15(9-14)10-26-29-16/h7-15,19H,2-6H2,1H3,(H,25,31)(H,28,29)(H,30,32);7-13,17H,2-6H2,1H3,(H,23,30)(H,25,27)(H,26,29)(H,28,31)/t19-;17-/m00/s1.
What are the key properties of N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 914.14 g/mol, XLogP of 7.83, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90120369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).