N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide

C25H26N4O4S — CID 55633682

IUPACN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H26N4O4S/c1-17-7-9-20(15-22(17)29(32)33)21-16-34-25(26-21)27-24(31)19-11-13-28(14-12-19)23(30)10-8-18-5-3-2-4-6-18/h2-7,9,15-16,19H,8,10-14H2,1H3,(H,26,27,31)
InChIKeyPHBFAZHIDKZVAO-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.84
Rot. Bonds7

About N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide

N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (PubChem CID 55633682) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
PubChem CID55633682
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC NameN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H26N4O4S/c1-17-7-9-20(15-22(17)29(32)33)21-16-34-25(26-21)27-24(31)19-11-13-28(14-12-19)23(30)10-8-18-5-3-2-4-6-18/h2-7,9,15-16,19H,8,10-14H2,1H3,(H,26,27,31)
InChIKeyPHBFAZHIDKZVAO-UHFFFAOYSA-N
XLogP4.84
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55633654
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46409351
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55469440
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55660730
3-(4-fluorophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 134041781
1-acetyl-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 17453393
2-cyclopentyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 71943790
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606
3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 55759416
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 18205216
4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55759385

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (CID 55633682) is N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is Cc1ccc(-c2csc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The InChIKey is PHBFAZHIDKZVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-17-7-9-20(15-22(17)29(32)33)21-16-34-25(26-21)27-24(31)19-11-13-28(14-12-19)23(30)10-8-18-5-3-2-4-6-18/h2-7,9,15-16,19H,8,10-14H2,1H3,(H,26,27,31).
What are the key properties of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 55633682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).