N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide

C29H28F3N3O3S — CID 25147776

IUPACN-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESCc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4c3CCO4)C[C@@H]3CCC[C@@H]32)c(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C29H28F3N3O3S/c1-16-34-25(26(39-16)18-6-2-7-19(13-18)29(30,31)32)28(37)35-20(14-17-5-3-9-23(17)35)15-33-27(36)22-8-4-10-24-21(22)11-12-38-24/h2,4,6-8,10,13,17,20,23H,3,5,9,11-12,14-15H2,1H3,(H,33,36)/t17-,20-,23-/m0/s1
InChIKeyUOGOAQDNTHKHQE-NYDSKATKSA-N
MW555.62 g/mol
LogP5.89
Rot. Bonds5

About N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide

N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 25147776) has the molecular formula C29H28F3N3O3S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
PubChem CID25147776
Molecular FormulaC29H28F3N3O3S
Molecular Weight555.62 g/mol
Exact Mass555.18
IUPAC NameN-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESCc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4c3CCO4)C[C@@H]3CCC[C@@H]32)c(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C29H28F3N3O3S/c1-16-34-25(26(39-16)18-6-2-7-19(13-18)29(30,31)32)28(37)35-20(14-17-5-3-9-23(17)35)15-33-27(36)22-8-4-10-24-21(22)11-12-38-24/h2,4,6-8,10,13,17,20,23H,3,5,9,11-12,14-15H2,1H3,(H,33,36)/t17-,20-,23-/m0/s1
InChIKeyUOGOAQDNTHKHQE-NYDSKATKSA-N
XLogP5.89
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide with MolForge

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Related Compounds

N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67081244
N-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
CID 67081335
N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 67081374
N-[[(1S,3S,5S)-2-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
CID 67081298
N-[[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
CID 67262660
4-methyl-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67081577
N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide
CID 67286656
N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
CID 67081607
N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]pyrrolo[2,1-b][1,3]thiazole-7-carboxamide
CID 67081148
N-[[(1S,3S,5S)-2-[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
CID 67081504
7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide
CID 67081256
N-[[3-[2-(dimethylamino)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
CID 44609120

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The IUPAC name of N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (CID 25147776) is N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4c3CCO4)C[C@@H]3CCC[C@@H]32)c(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The InChIKey is UOGOAQDNTHKHQE-NYDSKATKSA-N. The full InChI is InChI=1S/C29H28F3N3O3S/c1-16-34-25(26(39-16)18-6-2-7-19(13-18)29(30,31)32)28(37)35-20(14-17-5-3-9-23(17)35)15-33-27(36)22-8-4-10-24-21(22)11-12-38-24/h2,4,6-8,10,13,17,20,23H,3,5,9,11-12,14-15H2,1H3,(H,33,36)/t17-,20-,23-/m0/s1.
What are the key properties of N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 555.62 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3aS,6aS)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 25147776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).