1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid

C16H18ClN3O2S — CID 122106561

IUPAC1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2nnc(Cc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C16H18ClN3O2S/c1-10-6-12(15(21)22)9-20(8-10)16-19-18-14(23-16)7-11-2-4-13(17)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,21,22)
InChIKeySLEIJPHYQBIEFT-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.33
Rot. Bonds4

About 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid

1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106561) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122106561
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2nnc(Cc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C16H18ClN3O2S/c1-10-6-12(15(21)22)9-20(8-10)16-19-18-14(23-16)7-11-2-4-13(17)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,21,22)
InChIKeySLEIJPHYQBIEFT-UHFFFAOYSA-N
XLogP3.33
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate
CID 133451486
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
2-[(4-chlorophenyl)methyl]-5-(4-cyclopentyloxypiperidin-1-yl)-1,3,4-thiadiazole
CID 133493646
2-[4-(5-benzyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-N-(4-chlorophenyl)acetamide
CID 133451787
1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 133495099
2-(4-chlorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 133456570
2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133493700
(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401636
(3R)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401626
(4-chloro-2-fluorophenyl)-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 133457439
1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102887
1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol
CID 133495167

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid (CID 122106561) is 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(c2nnc(Cc3ccc(Cl)cc3)s2)C1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is SLEIJPHYQBIEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-10-6-12(15(21)22)9-20(8-10)16-19-18-14(23-16)7-11-2-4-13(17)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,21,22).
What are the key properties of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid?
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 351.86 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).