3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid

C12H16F2N4O3S — CID 139019516

IUPAC3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C12H16F2N4O3S/c13-9(14)10-16-17-11(22-10)15-12(21)18-6-2-1-3-7(18)4-5-8(19)20/h7,9H,1-6H2,(H,19,20)(H,15,17,21)
InChIKeyOJEHGEAVOLEVSI-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.73
Rot. Bonds5

About 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid

3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid (PubChem CID 139019516) has the molecular formula C12H16F2N4O3S and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid
PubChem CID139019516
Molecular FormulaC12H16F2N4O3S
Molecular Weight334.35 g/mol
Exact Mass334.09
IUPAC Name3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C12H16F2N4O3S/c13-9(14)10-16-17-11(22-10)15-12(21)18-6-2-1-3-7(18)4-5-8(19)20/h7,9H,1-6H2,(H,19,20)(H,15,17,21)
InChIKeyOJEHGEAVOLEVSI-UHFFFAOYSA-N
XLogP2.73
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[1-(phenylcarbamoyl)piperidin-2-yl]propanoic acid
CID 62217135
3-[1-[(4-iodophenyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 62217205
3-[1-(dicyclopropylmethylcarbamoyl)piperidin-2-yl]propanoic acid
CID 62211691
N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 46984198
(2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 95193932
3-[1-[(5-methyl-3-pyridinyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 107585962
3-[1-(2-methoxypropylcarbamoyl)piperidin-2-yl]propanoic acid
CID 102699661
3-[1-[(1-ethylpyrazol-4-yl)carbamoyl]piperidin-2-yl]propanoic acid
CID 62217947
3-[1-[(1-methylpyrrolidin-2-yl)methylcarbamoyl]piperidin-2-yl]propanoic acid
CID 106021300
3-[1-[(3-chlorophenyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 62216964
3-[1-[(1-methylcyclopropyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 113485751
3-[1-[(4-hydroxycyclohexyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 62215893

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid (CID 139019516) is 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1C(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid?
The InChIKey is OJEHGEAVOLEVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O3S/c13-9(14)10-16-17-11(22-10)15-12(21)18-6-2-1-3-7(18)4-5-8(19)20/h7,9H,1-6H2,(H,19,20)(H,15,17,21).
What are the key properties of 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid?
3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid has a molecular weight of 334.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 139019516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).