4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole

C19H18Br2N4O2S — CID 160658336

IUPAC4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
SMILESC[C@H]1CNCCN1c1nc2cc(Br)ccc2o1.S=c1[nH]c2c(Br)cccc2o1
InChIInChI=1S/C12H14BrN3O.C7H4BrNOS/c1-8-7-14-4-5-16(8)12-15-10-6-9(13)2-3-11(10)17-12;8-4-2-1-3-5-6(4)9-7(11)10-5/h2-3,6,8,14H,4-5,7H2,1H3;1-3H,(H,9,11)/t8-;/m0./s1
InChIKeyRLIMNSYBYSIZAT-QRPNPIFTSA-N
MW526.25 g/mol
LogP5.64
Rot. Bonds1

About 4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole

4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole (PubChem CID 160658336) has the molecular formula C19H18Br2N4O2S and a molecular weight of 526.25 g/mol. Its IUPAC name is 4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
PubChem CID160658336
Molecular FormulaC19H18Br2N4O2S
Molecular Weight526.25 g/mol
Exact Mass523.95
IUPAC Name4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
SMILESC[C@H]1CNCCN1c1nc2cc(Br)ccc2o1.S=c1[nH]c2c(Br)cccc2o1
InChIInChI=1S/C12H14BrN3O.C7H4BrNOS/c1-8-7-14-4-5-16(8)12-15-10-6-9(13)2-3-11(10)17-12;8-4-2-1-3-5-6(4)9-7(11)10-5/h2-3,6,8,14H,4-5,7H2,1H3;1-3H,(H,9,11)/t8-;/m0./s1
InChIKeyRLIMNSYBYSIZAT-QRPNPIFTSA-N
XLogP5.64
TPSA70.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.25
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
2-(2-ethylpiperazin-1-yl)-1,3-benzoxazole
CID 63553534
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
(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid
CID 97055425
(2R)-1-(6-bromo-2-pyridinyl)-2-methylpiperazine
CID 97163339
5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole
CID 121331429
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)-1,3-benzoxazol-7-yl]methanol
CID 121331236
5-chloro-6-methyl-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-1,3-benzoxazole
CID 121331070
5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide
CID 121331051
5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole
CID 121331198
5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole
CID 121331050

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole (CID 160658336) is 4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole is C[C@H]1CNCCN1c1nc2cc(Br)ccc2o1.S=c1[nH]c2c(Br)cccc2o1.
What is the InChIKey of 4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
The InChIKey is RLIMNSYBYSIZAT-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H14BrN3O.C7H4BrNOS/c1-8-7-14-4-5-16(8)12-15-10-6-9(13)2-3-11(10)17-12;8-4-2-1-3-5-6(4)9-7(11)10-5/h2-3,6,8,14H,4-5,7H2,1H3;1-3H,(H,9,11)/t8-;/m0./s1.
What are the key properties of 4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole has a molecular weight of 526.25 g/mol, XLogP of 5.64, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 160658336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).