N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide

C26H25N3O3S — CID 67448612

IUPACN-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2sc(C)nc2C(=O)N(CCNC(=O)c2cccc3occc23)C2CC2)cc1
InChIInChI=1S/C26H25N3O3S/c1-16-6-8-18(9-7-16)24-23(28-17(2)33-24)26(31)29(19-10-11-19)14-13-27-25(30)21-4-3-5-22-20(21)12-15-32-22/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,27,30)
InChIKeyCPEKKIOKMGZYOS-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.21
Rot. Bonds7

About N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide

N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 67448612) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID67448612
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2sc(C)nc2C(=O)N(CCNC(=O)c2cccc3occc23)C2CC2)cc1
InChIInChI=1S/C26H25N3O3S/c1-16-6-8-18(9-7-16)24-23(28-17(2)33-24)26(31)29(19-10-11-19)14-13-27-25(30)21-4-3-5-22-20(21)12-15-32-22/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,27,30)
InChIKeyCPEKKIOKMGZYOS-UHFFFAOYSA-N
XLogP5.21
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018139
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-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67447077
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-(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-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67449613
2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide
CID 87404497
N-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-4-carboxamide
CID 68724609
N-[[(2S)-azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018181
2-[cyclopropyl-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]ethylazanide
CID 158828775
N-[2-(cyclohexanecarbonylamino)ethyl]-1-benzofuran-4-carboxamide
CID 68725879
N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 25188962

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide (CID 67448612) is N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide is Cc1ccc(-c2sc(C)nc2C(=O)N(CCNC(=O)c2cccc3occc23)C2CC2)cc1.
What is the InChIKey of N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CPEKKIOKMGZYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-16-6-8-18(9-7-16)24-23(28-17(2)33-24)26(31)29(19-10-11-19)14-13-27-25(30)21-4-3-5-22-20(21)12-15-32-22/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67448612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).