2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide

C23H25N5O5S — CID 46171699

IUPAC2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(OCc2nc(C(=O)NCCCNC(=O)Nc3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C23H25N5O5S/c1-15-10-16(2)12-19(11-15)33-13-21-27-20(14-34-21)22(29)24-8-3-9-25-23(30)26-17-4-6-18(7-5-17)28(31)32/h4-7,10-12,14H,3,8-9,13H2,1-2H3,(H,24,29)(H2,25,26,30)
InChIKeyCJSSYOLQNPJHAV-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.19
Rot. Bonds10

About 2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide

2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 46171699) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide
PubChem CID46171699
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(OCc2nc(C(=O)NCCCNC(=O)Nc3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C23H25N5O5S/c1-15-10-16(2)12-19(11-15)33-13-21-27-20(14-34-21)22(29)24-8-3-9-25-23(30)26-17-4-6-18(7-5-17)28(31)32/h4-7,10-12,14H,3,8-9,13H2,1-2H3,(H,24,29)(H2,25,26,30)
InChIKeyCJSSYOLQNPJHAV-UHFFFAOYSA-N
XLogP4.19
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 46105916
2-[(3,5-dimethylphenoxy)methyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 46003161
2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 71958162
N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014856
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46003414
1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea
CID 47076384
2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46003417
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120631578
2-[(4-methylphenoxy)methyl]-N-(3-phenylmethoxypropyl)-1,3-thiazole-4-carboxamide
CID 41365907

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide (CID 46171699) is 2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(OCc2nc(C(=O)NCCCNC(=O)Nc3ccc([N+](=O)[O-])cc3)cs2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CJSSYOLQNPJHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-15-10-16(2)12-19(11-15)33-13-21-27-20(14-34-21)22(29)24-8-3-9-25-23(30)26-17-4-6-18(7-5-17)28(31)32/h4-7,10-12,14H,3,8-9,13H2,1-2H3,(H,24,29)(H2,25,26,30).
What are the key properties of 2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide?
2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46171699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).