N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide

C25H28N6O3S — CID 118453118

IUPACN-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide
SMILESCNC(=O)CCCCCC(NC(=O)c1cnsc1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1
InChIInChI=1S/C25H28N6O3S/c1-26-23(32)7-5-3-4-6-21(29-24(33)19-14-28-35-16-19)25-27-15-22(34-25)18-10-8-17(9-11-18)20-12-13-31(2)30-20/h8-16,21H,3-7H2,1-2H3,(H,26,32)(H,29,33)
InChIKeySGWDPCDHEOFLCQ-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.37
Rot. Bonds11

About N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide

N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide (PubChem CID 118453118) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide
PubChem CID118453118
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide
SMILESCNC(=O)CCCCCC(NC(=O)c1cnsc1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1
InChIInChI=1S/C25H28N6O3S/c1-26-23(32)7-5-3-4-6-21(29-24(33)19-14-28-35-16-19)25-27-15-22(34-25)18-10-8-17(9-11-18)20-12-13-31(2)30-20/h8-16,21H,3-7H2,1-2H3,(H,26,32)(H,29,33)
InChIKeySGWDPCDHEOFLCQ-UHFFFAOYSA-N
XLogP4.37
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide
CID 118458668
(7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide
CID 90149306
7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide
CID 144617569
2-chloro-N-[7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]pyridine-4-carboxamide
CID 118275081
N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-1H-indole-6-carboxamide
CID 73058110
1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide
CID 90071003
7-amino-N-[1-(5-phenyl-1,3-oxazol-2-yl)ethyl]heptanamide
CID 119799002
N-[7-(methylamino)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 118453227
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
3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide
CID 73053736
N-[7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-4-(tetrazol-1-yl)benzamide
CID 118453184
N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
CID 118275139

Frequently Asked Questions

What is the IUPAC name of N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide (CID 118453118) is N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide is CNC(=O)CCCCCC(NC(=O)c1cnsc1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1.
What is the InChIKey of N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide?
The InChIKey is SGWDPCDHEOFLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-26-23(32)7-5-3-4-6-21(29-24(33)19-14-28-35-16-19)25-27-15-22(34-25)18-10-8-17(9-11-18)20-12-13-31(2)30-20/h8-16,21H,3-7H2,1-2H3,(H,26,32)(H,29,33).
What are the key properties of N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide?
N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118453118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).