4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid

C11H17N3O4S2 — CID 150534942

IUPAC4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid
SMILESCC(C)S(=O)(=O)c1cnc(N2CCN(C(=O)O)CC2)s1
InChIInChI=1S/C11H17N3O4S2/c1-8(2)20(17,18)9-7-12-10(19-9)13-3-5-14(6-4-13)11(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyIEQIUXNBFGAWGS-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.13
Rot. Bonds3

About 4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid

4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid (PubChem CID 150534942) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid
PubChem CID150534942
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid
SMILESCC(C)S(=O)(=O)c1cnc(N2CCN(C(=O)O)CC2)s1
InChIInChI=1S/C11H17N3O4S2/c1-8(2)20(17,18)9-7-12-10(19-9)13-3-5-14(6-4-13)11(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyIEQIUXNBFGAWGS-UHFFFAOYSA-N
XLogP1.13
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid (CID 150534942) is 4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid is CC(C)S(=O)(=O)c1cnc(N2CCN(C(=O)O)CC2)s1.
What is the InChIKey of 4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid?
The InChIKey is IEQIUXNBFGAWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-8(2)20(17,18)9-7-12-10(19-9)13-3-5-14(6-4-13)11(15)16/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid?
4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 150534942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).