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

C25H24N4O4S — CID 55469440

IUPACN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H24N4O4S/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/h2-10,15-16,19H,11-14H2,1H3,(H,26,27,31)/b10-8+
InChIKeyIJWPBWLARGSVFW-CSKARUKUSA-N
MW476.56 g/mol
LogP4.92
Rot. Bonds6

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

N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 55469440) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID55469440
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H24N4O4S/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/h2-10,15-16,19H,11-14H2,1H3,(H,26,27,31)/b10-8+
InChIKeyIJWPBWLARGSVFW-CSKARUKUSA-N
XLogP4.92
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633682
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55633654
1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 30545185
N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 32869236
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-methylphenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46409351
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26291728
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide
CID 47067553
N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 43048081
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 18205216

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 55469440) is N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is Cc1ccc(-c2csc(NC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is IJWPBWLARGSVFW-CSKARUKUSA-N. The full InChI is InChI=1S/C25H24N4O4S/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/h2-10,15-16,19H,11-14H2,1H3,(H,26,27,31)/b10-8+.
What are the key properties of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 4.92, 6 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-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 55469440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).