4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide

C23H28N6O3S — CID 24586705

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3nc(CN4CCCC(C)C4)cs3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H28N6O3S/c1-15-5-4-10-27(11-15)13-20-14-33-23(24-20)25-22(30)19-8-6-18(7-9-19)12-28-17(3)21(29(31)32)16(2)26-28/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,25,30)
InChIKeyDZYQSSAOFSYZNT-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.40
Rot. Bonds7

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 24586705) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID24586705
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3nc(CN4CCCC(C)C4)cs3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H28N6O3S/c1-15-5-4-10-27(11-15)13-20-14-33-23(24-20)25-22(30)19-8-6-18(7-9-19)12-28-17(3)21(29(31)32)16(2)26-28/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,25,30)
InChIKeyDZYQSSAOFSYZNT-UHFFFAOYSA-N
XLogP4.40
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 17458113
4-[(carbamoylamino)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 24586641
4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 42929667
N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 35844118
2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 46680161
2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide
CID 55823340
N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 25345513
3-fluoro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46680184
4-methyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 46680057
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8777740
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 74646183
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide (CID 24586705) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide is Cc1nn(Cc2ccc(C(=O)Nc3nc(CN4CCCC(C)C4)cs3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is DZYQSSAOFSYZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-15-5-4-10-27(11-15)13-20-14-33-23(24-20)25-22(30)19-8-6-18(7-9-19)12-28-17(3)21(29(31)32)16(2)26-28/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,25,30).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 468.58 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 24586705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).