N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C22H21N3O5S — CID 42879958

IUPACN-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)NCCNC(=O)c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C22H21N3O5S/c1-14-2-5-16(6-3-14)28-11-20-25-17(12-31-20)22(27)24-9-8-23-21(26)15-4-7-18-19(10-15)30-13-29-18/h2-7,10,12H,8-9,11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyIECPKBMPACFGAM-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.92
Rot. Bonds8

About N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42879958) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID42879958
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)NCCNC(=O)c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C22H21N3O5S/c1-14-2-5-16(6-3-14)28-11-20-25-17(12-31-20)22(27)24-9-8-23-21(26)15-4-7-18-19(10-15)30-13-29-18/h2-7,10,12H,8-9,11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyIECPKBMPACFGAM-UHFFFAOYSA-N
XLogP2.92
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105822
N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105843
N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014592
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46535966
2-(1,3-benzodioxol-5-yloxymethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42835481
N-ethoxy-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 18169105
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 26986173
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
2-[(4-methylphenoxy)methyl]-N-(3-phenylmethoxypropyl)-1,3-thiazole-4-carboxamide
CID 41365907
N-[4-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105856
N-[2-(ethylamino)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119507257
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide
CID 42837402

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 42879958) is N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCc2nc(C(=O)NCCNC(=O)c3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IECPKBMPACFGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-14-2-5-16(6-3-14)28-11-20-25-17(12-31-20)22(27)24-9-8-23-21(26)15-4-7-18-19(10-15)30-13-29-18/h2-7,10,12H,8-9,11,13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42879958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).