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

C28H28N4O3S — CID 68740588

IUPACN-[[(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
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2CNC(=O)c2onc3ccccc23)c1
InChIInChI=1S/C28H28N4O3S/c1-16-7-5-8-18(13-16)26-24(30-17(2)36-26)28(34)32-15-19-9-6-11-20(19)23(32)14-29-27(33)25-21-10-3-4-12-22(21)31-35-25/h3-5,7-8,10,12-13,19-20,23H,6,9,11,14-15H2,1-2H3,(H,29,33)/t19-,20-,23+/m0/s1
InChIKeyFEEPSDXNNXUHRX-SXWKCWPCSA-N
MW500.62 g/mol
LogP5.24
Rot. Bonds5

About 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

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 (PubChem CID 68740588) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID68740588
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC NameN-[[(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
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2CNC(=O)c2onc3ccccc23)c1
InChIInChI=1S/C28H28N4O3S/c1-16-7-5-8-18(13-16)26-24(30-17(2)36-26)28(34)32-15-19-9-6-11-20(19)23(32)14-29-27(33)25-21-10-3-4-12-22(21)31-35-25/h3-5,7-8,10,12-13,19-20,23H,6,9,11,14-15H2,1-2H3,(H,29,33)/t19-,20-,23+/m0/s1
InChIKeyFEEPSDXNNXUHRX-SXWKCWPCSA-N
XLogP5.24
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[[(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-[[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
2,4-dimethyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 24815862
N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide
CID 66998592
2,5-dimethyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]pyrazole-3-carboxamide
CID 90834436
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
4-methyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-5-carboxamide
CID 91385022
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
3,5-dichloro-4-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 24815099
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
3-(furan-2-yl)-N-[[(2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide
CID 68650685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2CNC(=O)c2onc3ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is FEEPSDXNNXUHRX-SXWKCWPCSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-16-7-5-8-18(13-16)26-24(30-17(2)36-26)28(34)32-15-19-9-6-11-20(19)23(32)14-29-27(33)25-21-10-3-4-12-22(21)31-35-25/h3-5,7-8,10,12-13,19-20,23H,6,9,11,14-15H2,1-2H3,(H,29,33)/t19-,20-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 500.62 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68740588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).