2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C17H20F3N3O3S2 — CID 3868571

IUPAC2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cs1
InChIInChI=1S/C17H20F3N3O3S2/c1-13-21-14(12-27-13)11-22-7-2-8-23(10-9-22)28(24,25)16-5-3-15(4-6-16)26-17(18,19)20/h3-6,12H,2,7-11H2,1H3
InChIKeyVXVGILXRTHOEBV-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.25
Rot. Bonds5

About 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole

2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 3868571) has the molecular formula C17H20F3N3O3S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID3868571
Molecular FormulaC17H20F3N3O3S2
Molecular Weight435.49 g/mol
Exact Mass435.09
IUPAC Name2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cs1
InChIInChI=1S/C17H20F3N3O3S2/c1-13-21-14(12-27-13)11-22-7-2-8-23(10-9-22)28(24,25)16-5-3-15(4-6-16)26-17(18,19)20/h3-6,12H,2,7-11H2,1H3
InChIKeyVXVGILXRTHOEBV-UHFFFAOYSA-N
XLogP3.25
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 3868571) is 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole is Cc1nc(CN2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cs1.
What is the InChIKey of 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is VXVGILXRTHOEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S2/c1-13-21-14(12-27-13)11-22-7-2-8-23(10-9-22)28(24,25)16-5-3-15(4-6-16)26-17(18,19)20/h3-6,12H,2,7-11H2,1H3.
What are the key properties of 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 435.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 3868571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).