4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole

C17H21F2N3O2S2 — CID 112840395

IUPAC4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1nc(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cs1
InChIInChI=1S/C17H21F2N3O2S2/c1-12(2)17-20-14(11-25-17)10-21-5-7-22(8-6-21)26(23,24)16-4-3-13(18)9-15(16)19/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyPUBORVLAQQRPTO-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.05
Rot. Bonds5

About 4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole

4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole (PubChem CID 112840395) has the molecular formula C17H21F2N3O2S2 and a molecular weight of 401.50 g/mol. Its IUPAC name is 4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
PubChem CID112840395
Molecular FormulaC17H21F2N3O2S2
Molecular Weight401.50 g/mol
Exact Mass401.10
IUPAC Name4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1nc(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cs1
InChIInChI=1S/C17H21F2N3O2S2/c1-12(2)17-20-14(11-25-17)10-21-5-7-22(8-6-21)26(23,24)16-4-3-13(18)9-15(16)19/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyPUBORVLAQQRPTO-UHFFFAOYSA-N
XLogP3.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole (CID 112840395) is 4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole is CC(C)c1nc(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cs1.
What is the InChIKey of 4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole?
The InChIKey is PUBORVLAQQRPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2S2/c1-12(2)17-20-14(11-25-17)10-21-5-7-22(8-6-21)26(23,24)16-4-3-13(18)9-15(16)19/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole?
4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole has a molecular weight of 401.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 112840395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).