2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

C27H29N3O3S — CID 93014549

IUPAC2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)/C=C/c3ccccc3)cs2)cc1
InChIInChI=1S/C27H29N3O3S/c1-19-11-14-21(15-12-19)33-17-26-29-24(18-34-26)27(32)30-23-10-6-5-9-22(23)28-25(31)16-13-20-7-3-2-4-8-20/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3,(H,28,31)(H,30,32)/b16-13+/t22-,23+/m1/s1
InChIKeyFPCSROYTVTULSZ-MEBAVKDDSA-N
MW475.61 g/mol
LogP4.90
Rot. Bonds8

About 2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014549) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID93014549
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)/C=C/c3ccccc3)cs2)cc1
InChIInChI=1S/C27H29N3O3S/c1-19-11-14-21(15-12-19)33-17-26-29-24(18-34-26)27(32)30-23-10-6-5-9-22(23)28-25(31)16-13-20-7-3-2-4-8-20/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3,(H,28,31)(H,30,32)/b16-13+/t22-,23+/m1/s1
InChIKeyFPCSROYTVTULSZ-MEBAVKDDSA-N
XLogP4.90
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenoxy)methyl]-N-[(1R,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014468
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014469
N-[2-[(2,2-diphenylacetyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879967
N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014458
2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014451
N-[2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879965
N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014537
N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014463
N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014391
N-[2-(naphthalene-2-carbonylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 46105804
2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014867
N-[(1R,2R)-2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014348

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 93014549) is 2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)/C=C/c3ccccc3)cs2)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FPCSROYTVTULSZ-MEBAVKDDSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-19-11-14-21(15-12-19)33-17-26-29-24(18-34-26)27(32)30-23-10-6-5-9-22(23)28-25(31)16-13-20-7-3-2-4-8-20/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3,(H,28,31)(H,30,32)/b16-13+/t22-,23+/m1/s1.
What are the key properties of 2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).