N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide

C24H26N6O2S — CID 90149517

IUPACN-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cccc3cccnc23)[nH]1
InChIInChI=1S/C24H26N6O2S/c1-25-21(31)11-4-2-3-10-18(30-24(32)20-14-26-15-33-20)23-28-13-19(29-23)17-9-5-7-16-8-6-12-27-22(16)17/h5-9,12-15,18H,2-4,10-11H2,1H3,(H,25,31)(H,28,29)(H,30,32)/t18-/m0/s1
InChIKeyVTAYPGCDNCLINB-SFHVURJKSA-N
MW462.58 g/mol
LogP4.25
Rot. Bonds10

About N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide (PubChem CID 90149517) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
PubChem CID90149517
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC NameN-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cccc3cccnc23)[nH]1
InChIInChI=1S/C24H26N6O2S/c1-25-21(31)11-4-2-3-10-18(30-24(32)20-14-26-15-33-20)23-28-13-19(29-23)17-9-5-7-16-8-6-12-27-22(16)17/h5-9,12-15,18H,2-4,10-11H2,1H3,(H,25,31)(H,28,29)(H,30,32)/t18-/m0/s1
InChIKeyVTAYPGCDNCLINB-SFHVURJKSA-N
XLogP4.25
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide (CID 90149517) is N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cccc3cccnc23)[nH]1.
What is the InChIKey of N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VTAYPGCDNCLINB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-25-21(31)11-4-2-3-10-18(30-24(32)20-14-26-15-33-20)23-28-13-19(29-23)17-9-5-7-16-8-6-12-27-22(16)17/h5-9,12-15,18H,2-4,10-11H2,1H3,(H,25,31)(H,28,29)(H,30,32)/t18-/m0/s1.
What are the key properties of N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90149517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).