amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate

C12H16N6O4S2 — CID 69042797

IUPACamino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCn1cnc(S(=O)(=O)N2CCN(c3ncc(C(=O)ON)s3)CC2)c1
InChIInChI=1S/C12H16N6O4S2/c1-16-7-10(15-8-16)24(20,21)18-4-2-17(3-5-18)12-14-6-9(23-12)11(19)22-13/h6-8H,2-5,13H2,1H3
InChIKeyIWWXWUSIRDTTPR-UHFFFAOYSA-N
MW372.43 g/mol
LogP-0.58
Rot. Bonds4

About amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate

amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 69042797) has the molecular formula C12H16N6O4S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameamino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID69042797
Molecular FormulaC12H16N6O4S2
Molecular Weight372.43 g/mol
Exact Mass372.07
IUPAC Nameamino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCn1cnc(S(=O)(=O)N2CCN(c3ncc(C(=O)ON)s3)CC2)c1
InChIInChI=1S/C12H16N6O4S2/c1-16-7-10(15-8-16)24(20,21)18-4-2-17(3-5-18)12-14-6-9(23-12)11(19)22-13/h6-8H,2-5,13H2,1H3
InChIKeyIWWXWUSIRDTTPR-UHFFFAOYSA-N
XLogP-0.58
TPSA123.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 69042797) is amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate is Cn1cnc(S(=O)(=O)N2CCN(c3ncc(C(=O)ON)s3)CC2)c1.
What is the InChIKey of amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is IWWXWUSIRDTTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O4S2/c1-16-7-10(15-8-16)24(20,21)18-4-2-17(3-5-18)12-14-6-9(23-12)11(19)22-13/h6-8H,2-5,13H2,1H3.
What are the key properties of amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 372.43 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 69042797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).