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

C32H31N3O3S — CID 67447704

IUPACN-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(Cc2ccccc2)C(CNC(=O)c2cccc3occc23)C(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C32H31N3O3S/c1-21(2)27(19-33-31(36)26-15-10-16-28-25(26)17-18-38-28)35(20-23-11-6-4-7-12-23)32(37)29-30(39-22(3)34-29)24-13-8-5-9-14-24/h4-18,21,27H,19-20H2,1-3H3,(H,33,36)
InChIKeyRHYOPTHIHYMSIN-UHFFFAOYSA-N
MW537.69 g/mol
LogP6.96
Rot. Bonds9

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

N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 67447704) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
PubChem CID67447704
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC NameN-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(Cc2ccccc2)C(CNC(=O)c2cccc3occc23)C(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C32H31N3O3S/c1-21(2)27(19-33-31(36)26-15-10-16-28-25(26)17-18-38-28)35(20-23-11-6-4-7-12-23)32(37)29-30(39-22(3)34-29)24-13-8-5-9-14-24/h4-18,21,27H,19-20H2,1-3H3,(H,33,36)
InChIKeyRHYOPTHIHYMSIN-UHFFFAOYSA-N
XLogP6.96
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67447077
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)-1-cyclopropylethyl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 25188684
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-[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-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide
CID 68742546
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-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67446951
N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25189963
N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25189663
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-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide (CID 67447704) is N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N(Cc2ccccc2)C(CNC(=O)c2cccc3occc23)C(C)C)c(-c2ccccc2)s1.
What is the InChIKey of N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is RHYOPTHIHYMSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-21(2)27(19-33-31(36)26-15-10-16-28-25(26)17-18-38-28)35(20-23-11-6-4-7-12-23)32(37)29-30(39-22(3)34-29)24-13-8-5-9-14-24/h4-18,21,27H,19-20H2,1-3H3,(H,33,36).
What are the key properties of N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67447704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).