1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid

C12H17N5O3S — CID 43241495

IUPAC1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2nnnn2C2CC2)CC1
InChIInChI=1S/C12H17N5O3S/c18-10(16-5-3-8(4-6-16)11(19)20)7-21-12-13-14-15-17(12)9-1-2-9/h8-9H,1-7H2,(H,19,20)
InChIKeyGUQHHGIOKLBFLZ-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.42
Rot. Bonds5

About 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 43241495) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID43241495
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2nnnn2C2CC2)CC1
InChIInChI=1S/C12H17N5O3S/c18-10(16-5-3-8(4-6-16)11(19)20)7-21-12-13-14-15-17(12)9-1-2-9/h8-9H,1-7H2,(H,19,20)
InChIKeyGUQHHGIOKLBFLZ-UHFFFAOYSA-N
XLogP0.42
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 43241495) is 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CSc2nnnn2C2CC2)CC1.
What is the InChIKey of 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is GUQHHGIOKLBFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c18-10(16-5-3-8(4-6-16)11(19)20)7-21-12-13-14-15-17(12)9-1-2-9/h8-9H,1-7H2,(H,19,20).
What are the key properties of 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43241495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).