N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

C24H32N6O2S — CID 90149572

IUPACN-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1
InChIInChI=1S/C24H32N6O2S/c1-25-22(31)8-6-4-5-7-19(29-24(32)21-14-26-16-33-21)23-27-13-20(28-23)18-11-9-17(10-12-18)15-30(2)3/h9-14,16,19H,4-8,15H2,1-3H3,(H,25,31)(H,27,28)(H,29,32)/t19-/m0/s1
InChIKeyDKWCXRQAJXHSBM-IBGZPJMESA-N
MW468.63 g/mol
LogP3.76
Rot. Bonds12

About N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 90149572) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID90149572
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC NameN-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1
InChIInChI=1S/C24H32N6O2S/c1-25-22(31)8-6-4-5-7-19(29-24(32)21-14-26-16-33-21)23-27-13-20(28-23)18-11-9-17(10-12-18)15-30(2)3/h9-14,16,19H,4-8,15H2,1-3H3,(H,25,31)(H,27,28)(H,29,32)/t19-/m0/s1
InChIKeyDKWCXRQAJXHSBM-IBGZPJMESA-N
XLogP3.76
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
CID 155289405
2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72545610
(S)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-(thiazole-5-carboxamido)heptanoic acid
CID 44574099
(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)thiazole-5-carboxamide
CID 44590158
N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 69382972
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221664
N-[(1S)-1-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221665
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221752
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221754
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)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74222110

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 90149572) is N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is DKWCXRQAJXHSBM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-25-22(31)8-6-4-5-7-19(29-24(32)21-14-26-16-33-21)23-27-13-20(28-23)18-11-9-17(10-12-18)15-30(2)3/h9-14,16,19H,4-8,15H2,1-3H3,(H,25,31)(H,27,28)(H,29,32)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 468.63 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[4-[(dimethylamino)methyl]phenyl]-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90149572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).