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

C17H20N4OS2 — CID 47542833

IUPAC3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESCc1csc(N2CCCN(Cc3cc(-c4cccs4)on3)CC2)n1
InChIInChI=1S/C17H20N4OS2/c1-13-12-24-17(18-13)21-6-3-5-20(7-8-21)11-14-10-15(22-19-14)16-4-2-9-23-16/h2,4,9-10,12H,3,5-8,11H2,1H3
InChIKeyCUILQFYAKXSGCD-UHFFFAOYSA-N
MW360.51 g/mol
LogP3.88
Rot. Bonds4

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

3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 47542833) has the molecular formula C17H20N4OS2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID47542833
Molecular FormulaC17H20N4OS2
Molecular Weight360.51 g/mol
Exact Mass360.11
IUPAC Name3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESCc1csc(N2CCCN(Cc3cc(-c4cccs4)on3)CC2)n1
InChIInChI=1S/C17H20N4OS2/c1-13-12-24-17(18-13)21-6-3-5-20(7-8-21)11-14-10-15(22-19-14)16-4-2-9-23-16/h2,4,9-10,12H,3,5-8,11H2,1H3
InChIKeyCUILQFYAKXSGCD-UHFFFAOYSA-N
XLogP3.88
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (CID 47542833) is 3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is Cc1csc(N2CCCN(Cc3cc(-c4cccs4)on3)CC2)n1.
What is the InChIKey of 3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is CUILQFYAKXSGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS2/c1-13-12-24-17(18-13)21-6-3-5-20(7-8-21)11-14-10-15(22-19-14)16-4-2-9-23-16/h2,4,9-10,12H,3,5-8,11H2,1H3.
What are the key properties of 3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 360.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 47542833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).