N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide

C26H27N3O3S — CID 67447077

IUPACN-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(C)[C@H](CNC(=O)c2cccc3occc23)C(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C26H27N3O3S/c1-16(2)21(15-27-25(30)20-11-8-12-22-19(20)13-14-32-22)29(4)26(31)23-24(33-17(3)28-23)18-9-6-5-7-10-18/h5-14,16,21H,15H2,1-4H3,(H,27,30)/t21-/m1/s1
InChIKeyZJVYARKUESKNIG-OAQYLSRUSA-N
MW461.59 g/mol
LogP5.39
Rot. Bonds7

About N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide

N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 67447077) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
PubChem CID67447077
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(C)[C@H](CNC(=O)c2cccc3occc23)C(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C26H27N3O3S/c1-16(2)21(15-27-25(30)20-11-8-12-22-19(20)13-14-32-22)29(4)26(31)23-24(33-17(3)28-23)18-9-6-5-7-10-18/h5-14,16,21H,15H2,1-4H3,(H,27,30)/t21-/m1/s1
InChIKeyZJVYARKUESKNIG-OAQYLSRUSA-N
XLogP5.39
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67447704
N-[2-(1-benzofuran-4-carbonylamino)-1-cyclopropylethyl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 25188684
N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67449613
N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 67448612
N-[[2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]-1-benzofuran-4-carboxamide
CID 123231274
N-[[(2R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018139
N-[(2R)-3-amino-2-methyl-3-oxopropyl]-1-benzofuran-4-carboxamide
CID 71223636
N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide
CID 68742546
N-[(2S)-2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-3-methylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67446689
N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68724081
6-methyl-N-[2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25189856
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68727128

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide (CID 67447077) is N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N(C)[C@H](CNC(=O)c2cccc3occc23)C(C)C)c(-c2ccccc2)s1.
What is the InChIKey of N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is ZJVYARKUESKNIG-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-16(2)21(15-27-25(30)20-11-8-12-22-19(20)13-14-32-22)29(4)26(31)23-24(33-17(3)28-23)18-9-6-5-7-10-18/h5-14,16,21H,15H2,1-4H3,(H,27,30)/t21-/m1/s1.
What are the key properties of N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?
N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67447077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).