2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene

C96H87N9O3S3 — CID 161040401

IUPAC2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene

SMILESc1ccc(Cc2ccccn2)cc1.c1ccc(Cc2ccco2)cc1.c1ccc(Cc2cccs2)cc1.c1ccc(Cc2cnccn2)cc1.c1ccc(Cc2cnco2)cc1.c1ccc(Cc2cncs2)cc1.c1ccc(Cc2ncccn2)cc1.c1ccc(Cc2ncco2)cc1.c1ccc(Cc2nccs2)cc1

InChIInChI=1S/C12H11N.2C11H10N2.C11H10O.C11H10S.2C10H9NO.2C10H9NS/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;1-2-5-10(6-3-1)9-11-12-7-4-8-13-11;1-2-4-10(5-3-1)8-11-9-12-6-7-13-11;2*1-2-5-10(6-3-1)9-11-7-4-8-12-11;1-2-4-9(5-3-1)6-10-7-11-8-12-10;1-2-4-9(5-3-1)8-10-11-6-7-12-10;1-2-4-9(5-3-1)6-10-7-11-8-12-10;1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-9H,10H2;1-8H,9H2;1-7,9H,8H2;2*1-8H,9H2;1-5,7-8H,6H2;1-7H,8H2;1-5,7-8H,6H2;1-7H,8H2

InChIKeyUAUNWZMHZAGNRK-UHFFFAOYSA-N

MW1511.01 g/mol

LogP23.02

Rot. Bonds18

About 2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene

2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene (PubChem CID 161040401) has the molecular formula C96H87N9O3S3 and a molecular weight of 1511.01 g/mol. Its IUPAC name is 2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene.

Molecular Properties

Compound Name	2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene
PubChem CID	161040401
Molecular Formula	C96H87N9O3S3
Molecular Weight	1511.01 g/mol
Exact Mass	1509.61
IUPAC Name	2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene
SMILES	c1ccc(Cc2ccccn2)cc1.c1ccc(Cc2ccco2)cc1.c1ccc(Cc2cccs2)cc1.c1ccc(Cc2cnccn2)cc1.c1ccc(Cc2cnco2)cc1.c1ccc(Cc2cncs2)cc1.c1ccc(Cc2ncccn2)cc1.c1ccc(Cc2ncco2)cc1.c1ccc(Cc2nccs2)cc1
InChI	InChI=1S/C12H11N.2C11H10N2.C11H10O.C11H10S.2C10H9NO.2C10H9NS/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;1-2-5-10(6-3-1)9-11-12-7-4-8-13-11;1-2-4-10(5-3-1)8-11-9-12-6-7-13-11;21-2-5-10(6-3-1)9-11-7-4-8-12-11;1-2-4-9(5-3-1)6-10-7-11-8-12-10;1-2-4-9(5-3-1)8-10-11-6-7-12-10;1-2-4-9(5-3-1)6-10-7-11-8-12-10;1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-9H,10H2;1-8H,9H2;1-7,9H,8H2;21-8H,9H2;1-5,7-8H,6H2;1-7H,8H2;1-5,7-8H,6H2;1-7H,8H2
InChIKey	UAUNWZMHZAGNRK-UHFFFAOYSA-N
XLogP	23.02
TPSA	155.43 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	18
Heavy Atoms	111
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.01
LogP ≤ 5	23.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene?

The IUPAC name of 2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene (CID 161040401) is 2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene.

What is the SMILES notation for 2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene?

The canonical SMILES for 2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene is c1ccc(Cc2ccccn2)cc1.c1ccc(Cc2ccco2)cc1.c1ccc(Cc2cccs2)cc1.c1ccc(Cc2cnccn2)cc1.c1ccc(Cc2cnco2)cc1.c1ccc(Cc2cncs2)cc1.c1ccc(Cc2ncccn2)cc1.c1ccc(Cc2ncco2)cc1.c1ccc(Cc2nccs2)cc1.

What is the InChIKey of 2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene?

The InChIKey is UAUNWZMHZAGNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.2C11H10N2.C11H10O.C11H10S.2C10H9NO.2C10H9NS/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;1-2-5-10(6-3-1)9-11-12-7-4-8-13-11;1-2-4-10(5-3-1)8-11-9-12-6-7-13-11;2*1-2-5-10(6-3-1)9-11-7-4-8-12-11;1-2-4-9(5-3-1)6-10-7-11-8-12-10;1-2-4-9(5-3-1)8-10-11-6-7-12-10;1-2-4-9(5-3-1)6-10-7-11-8-12-10;1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-9H,10H2;1-8H,9H2;1-7,9H,8H2;2*1-8H,9H2;1-5,7-8H,6H2;1-7H,8H2;1-5,7-8H,6H2;1-7H,8H2.

What are the key properties of 2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene?

2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene has a molecular weight of 1511.01 g/mol, XLogP of 23.02, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylfuran;2-benzyl-1,3-oxazole;5-benzyl-1,3-oxazole;2-benzylpyrazine;2-benzylpyridine;2-benzylpyrimidine;2-benzyl-1,3-thiazole;5-benzyl-1,3-thiazole;2-benzylthiophene is sourced from PubChem (CID 161040401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).