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

C25H28N6O3S — CID 118458670

IUPACN-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1
InChIInChI=1S/C25H28N6O3S/c1-26-23(32)7-5-3-4-6-20(29-24(33)22-15-27-16-35-22)25-28-14-21(34-25)18-10-8-17(9-11-18)19-12-13-31(2)30-19/h8-16,20H,3-7H2,1-2H3,(H,26,32)(H,29,33)/t20-/m1/s1
InChIKeyAGTNKOHUXAUNSN-HXUWFJFHSA-N
MW492.61 g/mol
LogP4.37
Rot. Bonds11

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

N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 118458670) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID118458670
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1
InChIInChI=1S/C25H28N6O3S/c1-26-23(32)7-5-3-4-6-20(29-24(33)22-15-27-16-35-22)25-28-14-21(34-25)18-10-8-17(9-11-18)19-12-13-31(2)30-19/h8-16,20H,3-7H2,1-2H3,(H,26,32)(H,29,33)/t20-/m1/s1
InChIKeyAGTNKOHUXAUNSN-HXUWFJFHSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 118458670) is N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCC[C@@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1.
What is the InChIKey of N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is AGTNKOHUXAUNSN-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-26-23(32)7-5-3-4-6-20(29-24(33)22-15-27-16-35-22)25-28-14-21(34-25)18-10-8-17(9-11-18)19-12-13-31(2)30-19/h8-16,20H,3-7H2,1-2H3,(H,26,32)(H,29,33)/t20-/m1/s1.
What are the key properties of N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-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-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118458670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).