4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid

C19H31N3O4S2 — CID 139226543

IUPAC4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1ncc(N2CCN(S(=O)(=O)C3CCCCC3)CC2)s1)C(=O)O
InChIInChI=1S/C19H31N3O4S2/c1-19(2,18(23)24)9-8-16-20-14-17(27-16)21-10-12-22(13-11-21)28(25,26)15-6-4-3-5-7-15/h14-15H,3-13H2,1-2H3,(H,23,24)
InChIKeyLNCMWIBQUUXRCI-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.97
Rot. Bonds7

About 4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid

4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid (PubChem CID 139226543) has the molecular formula C19H31N3O4S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
PubChem CID139226543
Molecular FormulaC19H31N3O4S2
Molecular Weight429.61 g/mol
Exact Mass429.18
IUPAC Name4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1ncc(N2CCN(S(=O)(=O)C3CCCCC3)CC2)s1)C(=O)O
InChIInChI=1S/C19H31N3O4S2/c1-19(2,18(23)24)9-8-16-20-14-17(27-16)21-10-12-22(13-11-21)28(25,26)15-6-4-3-5-7-15/h14-15H,3-13H2,1-2H3,(H,23,24)
InChIKeyLNCMWIBQUUXRCI-UHFFFAOYSA-N
XLogP2.97
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid (CID 139226543) is 4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid is CC(C)(CCc1ncc(N2CCN(S(=O)(=O)C3CCCCC3)CC2)s1)C(=O)O.
What is the InChIKey of 4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
The InChIKey is LNCMWIBQUUXRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S2/c1-19(2,18(23)24)9-8-16-20-14-17(27-16)21-10-12-22(13-11-21)28(25,26)15-6-4-3-5-7-15/h14-15H,3-13H2,1-2H3,(H,23,24).
What are the key properties of 4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid has a molecular weight of 429.61 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyclohexylsulfonylpiperazin-1-yl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 139226543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).