4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide

C20H26N4O3S — CID 3865155

IUPAC4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
SMILESCc1c(NC(=O)N2CCC(c3nc(C(C)(C)C)cs3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O3S/c1-13-15(6-5-7-16(13)24(26)27)21-19(25)23-10-8-14(9-11-23)18-22-17(12-28-18)20(2,3)4/h5-7,12,14H,8-11H2,1-4H3,(H,21,25)
InChIKeyVXOUDPDIFXTTOD-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.07
Rot. Bonds3

About 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide

4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide (PubChem CID 3865155) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
PubChem CID3865155
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
SMILESCc1c(NC(=O)N2CCC(c3nc(C(C)(C)C)cs3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O3S/c1-13-15(6-5-7-16(13)24(26)27)21-19(25)23-10-8-14(9-11-23)18-22-17(12-28-18)20(2,3)4/h5-7,12,14H,8-11H2,1-4H3,(H,21,25)
InChIKeyVXOUDPDIFXTTOD-UHFFFAOYSA-N
XLogP5.07
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
CID 3688058
4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
CID 138025615
4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 3858032
N-pyridazin-4-yl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 129488366
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
2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 107811028
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
N-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 71931180
tert-butyl 2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoate
CID 4996955
2,2-dichloro-1-methyl-N-(2-methyl-3-nitrophenyl)cyclopropane-1-carboxamide
CID 43004765
1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55857531
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide (CID 3865155) is 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide is Cc1c(NC(=O)N2CCC(c3nc(C(C)(C)C)cs3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide?
The InChIKey is VXOUDPDIFXTTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13-15(6-5-7-16(13)24(26)27)21-19(25)23-10-8-14(9-11-23)18-22-17(12-28-18)20(2,3)4/h5-7,12,14H,8-11H2,1-4H3,(H,21,25).
What are the key properties of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide?
4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 3865155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).