4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide

C20H27ClN4O2S — CID 4994572

IUPAC4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide
SMILESCOc1cccc(Cc2nsc(N3CCC(CNC(=O)CCCCl)CC3)n2)c1
InChIInChI=1S/C20H27ClN4O2S/c1-27-17-5-2-4-16(12-17)13-18-23-20(28-24-18)25-10-7-15(8-11-25)14-22-19(26)6-3-9-21/h2,4-5,12,15H,3,6-11,13-14H2,1H3,(H,22,26)
InChIKeyHEKZGAZAMWCLDA-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.49
Rot. Bonds9

About 4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide

4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide (PubChem CID 4994572) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide
PubChem CID4994572
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide
SMILESCOc1cccc(Cc2nsc(N3CCC(CNC(=O)CCCCl)CC3)n2)c1
InChIInChI=1S/C20H27ClN4O2S/c1-27-17-5-2-4-16(12-17)13-18-23-20(28-24-18)25-10-7-15(8-11-25)14-22-19(26)6-3-9-21/h2,4-5,12,15H,3,6-11,13-14H2,1H3,(H,22,26)
InChIKeyHEKZGAZAMWCLDA-UHFFFAOYSA-N
XLogP3.49
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 3923300
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-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4204093
N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-2-phenoxyacetamide
CID 4675539
2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide
CID 3946345
N-cyclopropyl-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 5027741
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 4285488
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
N-cyclohexyl-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide
CID 3993757
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 4599600

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide?
The IUPAC name of 4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide (CID 4994572) is 4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide.
What is the SMILES notation for 4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide?
The canonical SMILES for 4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide is COc1cccc(Cc2nsc(N3CCC(CNC(=O)CCCCl)CC3)n2)c1.
What is the InChIKey of 4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide?
The InChIKey is HEKZGAZAMWCLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-27-17-5-2-4-16(12-17)13-18-23-20(28-24-18)25-10-7-15(8-11-25)14-22-19(26)6-3-9-21/h2,4-5,12,15H,3,6-11,13-14H2,1H3,(H,22,26).
What are the key properties of 4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide?
4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide has a molecular weight of 422.98 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]butanamide is sourced from PubChem (CID 4994572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).