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

C22H25N7O2S — CID 127044427

IUPACN-[(1S)-1-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3nc[nH]c3c2)[nH]1
InChIInChI=1S/C22H25N7O2S/c1-23-20(30)6-4-2-3-5-16(29-22(31)19-11-24-13-32-19)21-25-10-18(28-21)14-7-8-15-17(9-14)27-12-26-15/h7-13,16H,2-6H2,1H3,(H,23,30)(H,25,28)(H,26,27)(H,29,31)/t16-/m0/s1
InChIKeyGYMPSEVTELQXAJ-INIZCTEOSA-N
MW451.56 g/mol
LogP3.58
Rot. Bonds10

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

N-[(1S)-1-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 127044427) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID127044427
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC NameN-[(1S)-1-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3nc[nH]c3c2)[nH]1
InChIInChI=1S/C22H25N7O2S/c1-23-20(30)6-4-2-3-5-16(29-22(31)19-11-24-13-32-19)21-25-10-18(28-21)14-7-8-15-17(9-14)27-12-26-15/h7-13,16H,2-6H2,1H3,(H,23,30)(H,25,28)(H,26,27)(H,29,31)/t16-/m0/s1
InChIKeyGYMPSEVTELQXAJ-INIZCTEOSA-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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Related Compounds

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CID 134277685
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-thiazole-5-carboxamide
CID 25190513
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N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
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(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)thiazole-5-carboxamide
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N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
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CID 74221665
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CID 74221752
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CID 74221754

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 127044427) is N-[(1S)-1-[5-(3H-benzimidazol-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-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(3H-benzimidazol-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(-c2ccc3nc[nH]c3c2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is GYMPSEVTELQXAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-23-20(30)6-4-2-3-5-16(29-22(31)19-11-24-13-32-19)21-25-10-18(28-21)14-7-8-15-17(9-14)27-12-26-15/h7-13,16H,2-6H2,1H3,(H,23,30)(H,25,28)(H,26,27)(H,29,31)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[5-(3H-benzimidazol-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-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 127044427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).