1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid

C14H23N3O2S — CID 65270420

IUPAC1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2nc(C(C)C)ns2)CC1
InChIInChI=1S/C14H23N3O2S/c1-4-5-14(12(18)19)6-8-17(9-7-14)13-15-11(10(2)3)16-20-13/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyMDDCMFOJBKNVTA-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.13
Rot. Bonds5

About 1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid

1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 65270420) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
PubChem CID65270420
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2nc(C(C)C)ns2)CC1
InChIInChI=1S/C14H23N3O2S/c1-4-5-14(12(18)19)6-8-17(9-7-14)13-15-11(10(2)3)16-20-13/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyMDDCMFOJBKNVTA-UHFFFAOYSA-N
XLogP3.13
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid (CID 65270420) is 1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(c2nc(C(C)C)ns2)CC1.
What is the InChIKey of 1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is MDDCMFOJBKNVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-5-14(12(18)19)6-8-17(9-7-14)13-15-11(10(2)3)16-20-13/h10H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid?
1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 297.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 65270420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).