2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole

C14H25N3O2S2 — CID 75438530

IUPAC2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCCS(=O)(=O)N1CCN(Cc2cnc(C(C)(C)C)s2)CC1
InChIInChI=1S/C14H25N3O2S2/c1-5-21(18,19)17-8-6-16(7-9-17)11-12-10-15-13(20-12)14(2,3)4/h10H,5-9,11H2,1-4H3
InChIKeyGKCZKSDZYJCBQU-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.91
Rot. Bonds4

About 2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole

2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole (PubChem CID 75438530) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
PubChem CID75438530
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC Name2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCCS(=O)(=O)N1CCN(Cc2cnc(C(C)(C)C)s2)CC1
InChIInChI=1S/C14H25N3O2S2/c1-5-21(18,19)17-8-6-16(7-9-17)11-12-10-15-13(20-12)14(2,3)4/h10H,5-9,11H2,1-4H3
InChIKeyGKCZKSDZYJCBQU-UHFFFAOYSA-N
XLogP1.91
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole (CID 75438530) is 2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole is CCS(=O)(=O)N1CCN(Cc2cnc(C(C)(C)C)s2)CC1.
What is the InChIKey of 2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The InChIKey is GKCZKSDZYJCBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-5-21(18,19)17-8-6-16(7-9-17)11-12-10-15-13(20-12)14(2,3)4/h10H,5-9,11H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole has a molecular weight of 331.51 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 75438530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).