N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide

C22H25N3O3S — CID 41250932

IUPACN-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCC(=O)N[C@H](C)CCc1ccc(-c2csc(NC(=O)c3cc(C)oc3C)n2)cc1
InChIInChI=1S/C22H25N3O3S/c1-13(23-16(4)26)5-6-17-7-9-18(10-8-17)20-12-29-22(24-20)25-21(27)19-11-14(2)28-15(19)3/h7-13H,5-6H2,1-4H3,(H,23,26)(H,24,25,27)/t13-/m1/s1
InChIKeyXSBZLVWBFMGIMG-CYBMUJFWSA-N
MW411.53 g/mol
LogP4.73
Rot. Bonds7

About N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide

N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 41250932) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
PubChem CID41250932
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCC(=O)N[C@H](C)CCc1ccc(-c2csc(NC(=O)c3cc(C)oc3C)n2)cc1
InChIInChI=1S/C22H25N3O3S/c1-13(23-16(4)26)5-6-17-7-9-18(10-8-17)20-12-29-22(24-20)25-21(27)19-11-14(2)28-15(19)3/h7-13H,5-6H2,1-4H3,(H,23,26)(H,24,25,27)/t13-/m1/s1
InChIKeyXSBZLVWBFMGIMG-CYBMUJFWSA-N
XLogP4.73
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 40819927
N-[4-[4-(3-acetamidobutyl)phenyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 17433939
N-[4-[4-(3-acetamidobutyl)phenyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 45281419
N-[(2R)-4-[4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 8750316
N-[(2R)-4-[4-[2-[[(1R)-1-phenylethyl]amino]-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 8750342
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 134041759
N-[(2S)-4-[4-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 9173902
N-[(2R)-4-[4-[2-[(2R)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 95142326
N-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 42896369
2-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 9174080
N-[(2S)-4-[4-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 8750846
1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
CID 5237170

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide (CID 41250932) is N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide is CC(=O)N[C@H](C)CCc1ccc(-c2csc(NC(=O)c3cc(C)oc3C)n2)cc1.
What is the InChIKey of N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is XSBZLVWBFMGIMG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-13(23-16(4)26)5-6-17-7-9-18(10-8-17)20-12-29-22(24-20)25-21(27)19-11-14(2)28-15(19)3/h7-13H,5-6H2,1-4H3,(H,23,26)(H,24,25,27)/t13-/m1/s1.
What are the key properties of N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 41250932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).