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

C27H26N6O4S — CID 155924222

IUPACN-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCOc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)NC(=O)c2cncs2)[nH]1
InChIInChI=1S/C27H26N6O4S/c1-36-26-18(13-17-7-5-6-8-19(17)33-26)21-14-30-24(31-21)20(32-25(35)23-15-28-16-38-23)9-3-2-4-10-22(34)27-29-11-12-37-27/h5-8,11-16,20H,2-4,9-10H2,1H3,(H,30,31)(H,32,35)/t20-/m0/s1
InChIKeyNKOAGBYPCCDVOF-FQEVSTJZSA-N
MW530.61 g/mol
LogP5.38
Rot. Bonds12

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

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 155924222) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID155924222
Molecular FormulaC27H26N6O4S
Molecular Weight530.61 g/mol
Exact Mass530.17
IUPAC NameN-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCOc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)NC(=O)c2cncs2)[nH]1
InChIInChI=1S/C27H26N6O4S/c1-36-26-18(13-17-7-5-6-8-19(17)33-26)21-14-30-24(31-21)20(32-25(35)23-15-28-16-38-23)9-3-2-4-10-22(34)27-29-11-12-37-27/h5-8,11-16,20H,2-4,9-10H2,1H3,(H,30,31)(H,32,35)/t20-/m0/s1
InChIKeyNKOAGBYPCCDVOF-FQEVSTJZSA-N
XLogP5.38
TPSA135.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 155924222) is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is COc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)NC(=O)c2cncs2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NKOAGBYPCCDVOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-36-26-18(13-17-7-5-6-8-19(17)33-26)21-14-30-24(31-21)20(32-25(35)23-15-28-16-38-23)9-3-2-4-10-22(34)27-29-11-12-37-27/h5-8,11-16,20H,2-4,9-10H2,1H3,(H,30,31)(H,32,35)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155924222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).