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

C22H25N7O2S — CID 74221755

IUPACN-[(1S)-1-[5-(1H-indazol-5-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
InChIInChI=1S/C22H25N7O2S/c1-23-20(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/h7-13,17H,2-6H2,1H3,(H,23,30)(H,25,27)(H,26,29)(H,28,31)/t17-/m0/s1
InChIKeyOSJWOCFXGRWZRK-KRWDZBQOSA-N
MW451.56 g/mol
LogP3.58
Rot. Bonds10

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-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 74221755) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 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.

Molecular Properties

Compound NameN-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID74221755
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC NameN-[(1S)-1-[5-(1H-indazol-5-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
InChIInChI=1S/C22H25N7O2S/c1-23-20(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/h7-13,17H,2-6H2,1H3,(H,23,30)(H,25,27)(H,26,29)(H,28,31)/t17-/m0/s1
InChIKeyOSJWOCFXGRWZRK-KRWDZBQOSA-N
XLogP3.58
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 74221755) is N-[(1S)-1-[5-(1H-indazol-5-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?
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 is CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3[nH]ncc3c2)[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?
The InChIKey is OSJWOCFXGRWZRK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-23-20(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/h7-13,17H,2-6H2,1H3,(H,23,30)(H,25,27)(H,26,29)(H,28,31)/t17-/m0/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-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 451.56 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 74221755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).