4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide

C30H38N4O4S — CID 3688058

IUPAC4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
SMILESCc1c(NC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C30H38N4O4S/c1-18-23(9-8-10-25(18)34(37)38)32-28(36)33-13-11-19(12-14-33)27-31-24(17-39-27)20-15-21(29(2,3)4)26(35)22(16-20)30(5,6)7/h8-10,15-17,19,35H,11-14H2,1-7H3,(H,32,36)
InChIKeyDIHVAPRMSJIEMN-UHFFFAOYSA-N
MW550.73 g/mol
LogP7.74
Rot. Bonds4

About 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide

4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide (PubChem CID 3688058) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
PubChem CID3688058
Molecular FormulaC30H38N4O4S
Molecular Weight550.73 g/mol
Exact Mass550.26
IUPAC Name4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
SMILESCc1c(NC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C30H38N4O4S/c1-18-23(9-8-10-25(18)34(37)38)32-28(36)33-13-11-19(12-14-33)27-31-24(17-39-27)20-15-21(29(2,3)4)26(35)22(16-20)30(5,6)7/h8-10,15-17,19,35H,11-14H2,1-7H3,(H,32,36)
InChIKeyDIHVAPRMSJIEMN-UHFFFAOYSA-N
XLogP7.74
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-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

4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
CID 3865155
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 3811891
N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 23911989
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 23742109
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 3579882
N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide
CID 5014002
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide
CID 3823421
1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 3854129
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone
CID 3707270
(2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 4989872
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 3746568
N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 3715311

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide (CID 3688058) is 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide is Cc1c(NC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide?
The InChIKey is DIHVAPRMSJIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-18-23(9-8-10-25(18)34(37)38)32-28(36)33-13-11-19(12-14-33)27-31-24(17-39-27)20-15-21(29(2,3)4)26(35)22(16-20)30(5,6)7/h8-10,15-17,19,35H,11-14H2,1-7H3,(H,32,36).
What are the key properties of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide?
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide has a molecular weight of 550.73 g/mol, XLogP of 7.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 3688058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).