(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid

C12H17N3O2S — CID 97145078

IUPAC(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(c2nnc(C)s2)C1
InChIInChI=1S/C12H17N3O2S/c1-3-5-12(10(16)17)6-4-7-15(8-12)11-14-13-9(2)18-11/h3H,1,4-8H2,2H3,(H,16,17)/t12-/m0/s1
InChIKeyBIOUEPVFWXAALY-LBPRGKRZSA-N
MW267.35 g/mol
LogP2.09
Rot. Bonds4

About (3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid

(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97145078) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97145078
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(c2nnc(C)s2)C1
InChIInChI=1S/C12H17N3O2S/c1-3-5-12(10(16)17)6-4-7-15(8-12)11-14-13-9(2)18-11/h3H,1,4-8H2,2H3,(H,16,17)/t12-/m0/s1
InChIKeyBIOUEPVFWXAALY-LBPRGKRZSA-N
XLogP2.09
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 65209141
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983073
(3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97131412
2-methyl-5-(3-methyl-3-propylpiperidin-1-yl)-1,3,4-thiadiazole
CID 133332877
1-(5-methylpyrazine-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86283011
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72899060
(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97137305
(3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97126715
(3S)-1-(4-methylpiperazine-1-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97120677
1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72894630
(3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97121223

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97145078) is (3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@]1(C(=O)O)CCCN(c2nnc(C)s2)C1.
What is the InChIKey of (3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is BIOUEPVFWXAALY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-5-12(10(16)17)6-4-7-15(8-12)11-14-13-9(2)18-11/h3H,1,4-8H2,2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97145078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).