3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid

C12H18ClN3O2S — CID 81046878

IUPAC3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(Cc2nnsc2Cl)C1
InChIInChI=1S/C12H18ClN3O2S/c1-8(5-11(17)18)9-3-2-4-16(6-9)7-10-12(13)19-15-14-10/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyDVLOSJRQAJXKGP-UHFFFAOYSA-N
MW303.82 g/mol
LogP2.51
Rot. Bonds5

About 3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid

3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid (PubChem CID 81046878) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.82 g/mol. Its IUPAC name is 3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid
PubChem CID81046878
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.82 g/mol
Exact Mass303.08
IUPAC Name3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(Cc2nnsc2Cl)C1
InChIInChI=1S/C12H18ClN3O2S/c1-8(5-11(17)18)9-3-2-4-16(6-9)7-10-12(13)19-15-14-10/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyDVLOSJRQAJXKGP-UHFFFAOYSA-N
XLogP2.51
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 63241351
1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-amine
CID 61295551
1-[(5-chlorothiadiazol-4-yl)methyl]-N,N-dimethylpiperidin-3-amine
CID 63089872
3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046459
3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 114454980
3-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-3-yl]butanoic acid
CID 81048225
2-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]ethanol
CID 62356472
3-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046675
3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81048636
3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid
CID 107693829
3-(1-nonylpiperidin-3-yl)butanoic acid
CID 81047349
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-5-chlorothiadiazole
CID 112734077

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid (CID 81046878) is 3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(Cc2nnsc2Cl)C1.
What is the InChIKey of 3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid?
The InChIKey is DVLOSJRQAJXKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-8(5-11(17)18)9-3-2-4-16(6-9)7-10-12(13)19-15-14-10/h8-9H,2-7H2,1H3,(H,17,18).
What are the key properties of 3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid?
3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid has a molecular weight of 303.82 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).