N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C24H21N3O4S2 — CID 146592926

IUPACN-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccccc2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-24(2,3)16-11-9-15(10-12-16)20-22(31-17-7-5-4-6-8-17)33-23(25-20)26-21(28)18-13-14-19(32-18)27(29)30/h4-14H,1-3H3,(H,25,26,28)
InChIKeyKVEOYVOZMWQXCE-UHFFFAOYSA-N
MW479.58 g/mol
LogP7.12
Rot. Bonds6

About N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 146592926) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
PubChem CID146592926
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC NameN-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccccc2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-24(2,3)16-11-9-15(10-12-16)20-22(31-17-7-5-4-6-8-17)33-23(25-20)26-21(28)18-13-14-19(32-18)27(29)30/h4-14H,1-3H3,(H,25,26,28)
InChIKeyKVEOYVOZMWQXCE-UHFFFAOYSA-N
XLogP7.12
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463424
N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 146592944
N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463669
N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463384
5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 137463405
N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463615
N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463830
N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463655
N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463829
N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463419
N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463378
N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 161107389

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 146592926) is N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CC(C)(C)c1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccccc2)cc1.
What is the InChIKey of N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The InChIKey is KVEOYVOZMWQXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-24(2,3)16-11-9-15(10-12-16)20-22(31-17-7-5-4-6-8-17)33-23(25-20)26-21(28)18-13-14-19(32-18)27(29)30/h4-14H,1-3H3,(H,25,26,28).
What are the key properties of N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 146592926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).