5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole

C17H18ClN3O2 — CID 121331198

IUPAC5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole
SMILESCc1ccc(-c2cc(Cl)cc3nc(N4CCNCC4C)oc23)o1
InChIInChI=1S/C17H18ClN3O2/c1-10-9-19-5-6-21(10)17-20-14-8-12(18)7-13(16(14)23-17)15-4-3-11(2)22-15/h3-4,7-8,10,19H,5-6,9H2,1-2H3
InChIKeyDGAFJRSVCYNPGB-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.85
Rot. Bonds2

About 5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole

5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole (PubChem CID 121331198) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole
PubChem CID121331198
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole
SMILESCc1ccc(-c2cc(Cl)cc3nc(N4CCNCC4C)oc23)o1
InChIInChI=1S/C17H18ClN3O2/c1-10-9-19-5-6-21(10)17-20-14-8-12(18)7-13(16(14)23-17)15-4-3-11(2)22-15/h3-4,7-8,10,19H,5-6,9H2,1-2H3
InChIKeyDGAFJRSVCYNPGB-UHFFFAOYSA-N
XLogP3.85
TPSA54.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole
CID 121331429
[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol
CID 121331236
5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole
CID 121331050
5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide
CID 121331051
5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
CID 121376019
5-chloro-6-methyl-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-1,3-benzoxazole
CID 121331070
5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
CID 160502135
5-methyl-2-(2-methylpiperazin-1-yl)-7-(1,3-oxazol-2-yl)-1,3-benzoxazole
CID 121331437
5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole
CID 121331223
2-(2-methylpiperazin-1-yl)-7-(1,3-oxazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 121331314
5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
CID 160591467
5-chloro-7-methoxy-2-piperazin-1-yl-1,3-benzoxazole
CID 144772504

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole (CID 121331198) is 5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole is Cc1ccc(-c2cc(Cl)cc3nc(N4CCNCC4C)oc23)o1.
What is the InChIKey of 5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole?
The InChIKey is DGAFJRSVCYNPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-10-9-19-5-6-21(10)17-20-14-8-12(18)7-13(16(14)23-17)15-4-3-11(2)22-15/h3-4,7-8,10,19H,5-6,9H2,1-2H3.
What are the key properties of 5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole?
5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole has a molecular weight of 331.80 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 121331198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).