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

C29H29N3O3S — CID 123231274

IUPACN-[[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
SMILESCc1nc(C(=O)N2CC3CCCCC3C2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIInChI=1S/C29H29N3O3S/c1-18-31-26(27(36-18)19-8-3-2-4-9-19)29(34)32-17-20-10-5-6-11-21(20)24(32)16-30-28(33)23-12-7-13-25-22(23)14-15-35-25/h2-4,7-9,12-15,20-21,24H,5-6,10-11,16-17H2,1H3,(H,30,33)
InChIKeyBVNTZGWACXEDPE-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.93
Rot. Bonds5

About 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

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 (PubChem CID 123231274) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID123231274
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC NameN-[[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
SMILESCc1nc(C(=O)N2CC3CCCCC3C2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIInChI=1S/C29H29N3O3S/c1-18-31-26(27(36-18)19-8-3-2-4-9-19)29(34)32-17-20-10-5-6-11-21(20)24(32)16-30-28(33)23-12-7-13-25-22(23)14-15-35-25/h2-4,7-9,12-15,20-21,24H,5-6,10-11,16-17H2,1H3,(H,30,33)
InChIKeyBVNTZGWACXEDPE-UHFFFAOYSA-N
XLogP5.93
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(3S,3aS,6aR)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-2,1-benzoxazole-3-carboxamide
CID 68740588
N-[2-(1-benzofuran-4-carbonylamino)-1-cyclopropylethyl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 25188684
2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815676
N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide
CID 71715500
N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67447077
N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 67448612
N-[[(3S,3aS,6aR)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25154461
N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-4-oxochromene-2-carboxamide
CID 86638291
N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 66998017
N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67449613
3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide
CID 76542742

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C(=O)N2CC3CCCCC3C2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1.
What is the InChIKey of 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?
The InChIKey is BVNTZGWACXEDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-18-31-26(27(36-18)19-8-3-2-4-9-19)29(34)32-17-20-10-5-6-11-21(20)24(32)16-30-28(33)23-12-7-13-25-22(23)14-15-35-25/h2-4,7-9,12-15,20-21,24H,5-6,10-11,16-17H2,1H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 499.64 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123231274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).