3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole

C19H24N4O4S2 — CID 36944504

IUPAC3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1ccc(-c2nc(CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)cs2)o1
InChIInChI=1S/C19H24N4O4S2/c1-13-5-6-17(26-13)19-20-16(12-28-19)11-22-7-4-8-23(10-9-22)29(24,25)18-14(2)21-27-15(18)3/h5-6,12H,4,7-11H2,1-3H3
InChIKeyPVMGDHVJBPIADS-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.21
Rot. Bonds5

About 3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole

3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (PubChem CID 36944504) has the molecular formula C19H24N4O4S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
PubChem CID36944504
Molecular FormulaC19H24N4O4S2
Molecular Weight436.56 g/mol
Exact Mass436.12
IUPAC Name3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1ccc(-c2nc(CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)cs2)o1
InChIInChI=1S/C19H24N4O4S2/c1-13-5-6-17(26-13)19-20-16(12-28-19)11-22-7-4-8-23(10-9-22)29(24,25)18-14(2)21-27-15(18)3/h5-6,12H,4,7-11H2,1-3H3
InChIKeyPVMGDHVJBPIADS-UHFFFAOYSA-N
XLogP3.21
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (CID 36944504) is 3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is Cc1ccc(-c2nc(CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)cs2)o1.
What is the InChIKey of 3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The InChIKey is PVMGDHVJBPIADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S2/c1-13-5-6-17(26-13)19-20-16(12-28-19)11-22-7-4-8-23(10-9-22)29(24,25)18-14(2)21-27-15(18)3/h5-6,12H,4,7-11H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole has a molecular weight of 436.56 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 36944504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).