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

C19H22N4OS — CID 47543081

IUPAC2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESCc1csc(N2CCCN(Cc3ncc(-c4ccccc4)o3)CC2)n1
InChIInChI=1S/C19H22N4OS/c1-15-14-25-19(21-15)23-9-5-8-22(10-11-23)13-18-20-12-17(24-18)16-6-3-2-4-7-16/h2-4,6-7,12,14H,5,8-11,13H2,1H3
InChIKeyMACKFBUWHFPKHW-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.82
Rot. Bonds4

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

2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole (PubChem CID 47543081) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole
PubChem CID47543081
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESCc1csc(N2CCCN(Cc3ncc(-c4ccccc4)o3)CC2)n1
InChIInChI=1S/C19H22N4OS/c1-15-14-25-19(21-15)23-9-5-8-22(10-11-23)13-18-20-12-17(24-18)16-6-3-2-4-7-16/h2-4,6-7,12,14H,5,8-11,13H2,1H3
InChIKeyMACKFBUWHFPKHW-UHFFFAOYSA-N
XLogP3.82
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole (CID 47543081) is 2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole is Cc1csc(N2CCCN(Cc3ncc(-c4ccccc4)o3)CC2)n1.
What is the InChIKey of 2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole?
The InChIKey is MACKFBUWHFPKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-15-14-25-19(21-15)23-9-5-8-22(10-11-23)13-18-20-12-17(24-18)16-6-3-2-4-7-16/h2-4,6-7,12,14H,5,8-11,13H2,1H3.
What are the key properties of 2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole?
2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole has a molecular weight of 354.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 47543081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).