N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

C25H27N5O4S — CID 4204093

IUPACN-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1cccc(Cc2nsc(N3CCC(CNC(=O)C=Cc4ccc([N+](=O)[O-])cc4)CC3)n2)c1
InChIInChI=1S/C25H27N5O4S/c1-34-22-4-2-3-20(15-22)16-23-27-25(35-28-23)29-13-11-19(12-14-29)17-26-24(31)10-7-18-5-8-21(9-6-18)30(32)33/h2-10,15,19H,11-14,16-17H2,1H3,(H,26,31)
InChIKeyPXJLOYFQFVMTLP-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.09
Rot. Bonds9

About N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4204093) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID4204093
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC NameN-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1cccc(Cc2nsc(N3CCC(CNC(=O)C=Cc4ccc([N+](=O)[O-])cc4)CC3)n2)c1
InChIInChI=1S/C25H27N5O4S/c1-34-22-4-2-3-20(15-22)16-23-27-25(35-28-23)29-13-11-19(12-14-29)17-26-24(31)10-7-18-5-8-21(9-6-18)30(32)33/h2-10,15,19H,11-14,16-17H2,1H3,(H,26,31)
InChIKeyPXJLOYFQFVMTLP-UHFFFAOYSA-N
XLogP4.09
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42775236
2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide
CID 3946345
N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 3923300
4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide
CID 4994572
3,5-dimethoxy-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5193643
3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 3530614
1-(4-ethoxyphenyl)-3-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 5240759
N-cyclopropyl-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 5027741
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
(E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 86954977
N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-2-phenoxyacetamide
CID 4675539
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 4285488

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 4204093) is N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is COc1cccc(Cc2nsc(N3CCC(CNC(=O)C=Cc4ccc([N+](=O)[O-])cc4)CC3)n2)c1.
What is the InChIKey of N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is PXJLOYFQFVMTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-34-22-4-2-3-20(15-22)16-23-27-25(35-28-23)29-13-11-19(12-14-29)17-26-24(31)10-7-18-5-8-21(9-6-18)30(32)33/h2-10,15,19H,11-14,16-17H2,1H3,(H,26,31).
What are the key properties of N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 493.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4204093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).