4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole

C20H22BrN3OS — CID 153381924

IUPAC4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole
SMILESC[C@@H]1CN(c2nc3c(Br)ccc(OCc4ccccc4)c3s2)C[C@H](C)N1
InChIInChI=1S/C20H22BrN3OS/c1-13-10-24(11-14(2)22-13)20-23-18-16(21)8-9-17(19(18)26-20)25-12-15-6-4-3-5-7-15/h3-9,13-14,22H,10-12H2,1-2H3/t13-,14+
InChIKeyYZIRZJJRXBSZTQ-OKILXGFUSA-N
MW432.39 g/mol
LogP4.82
Rot. Bonds4

About 4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole

4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole (PubChem CID 153381924) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is 4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole
PubChem CID153381924
Molecular FormulaC20H22BrN3OS
Molecular Weight432.39 g/mol
Exact Mass431.07
IUPAC Name4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole
SMILESC[C@@H]1CN(c2nc3c(Br)ccc(OCc4ccccc4)c3s2)C[C@H](C)N1
InChIInChI=1S/C20H22BrN3OS/c1-13-10-24(11-14(2)22-13)20-23-18-16(21)8-9-17(19(18)26-20)25-12-15-6-4-3-5-7-15/h3-9,13-14,22H,10-12H2,1-2H3/t13-,14+
InChIKeyYZIRZJJRXBSZTQ-OKILXGFUSA-N
XLogP4.82
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole?
The IUPAC name of 4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole (CID 153381924) is 4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole?
The canonical SMILES for 4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole is C[C@@H]1CN(c2nc3c(Br)ccc(OCc4ccccc4)c3s2)C[C@H](C)N1.
What is the InChIKey of 4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole?
The InChIKey is YZIRZJJRXBSZTQ-OKILXGFUSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c1-13-10-24(11-14(2)22-13)20-23-18-16(21)8-9-17(19(18)26-20)25-12-15-6-4-3-5-7-15/h3-9,13-14,22H,10-12H2,1-2H3/t13-,14+.
What are the key properties of 4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole?
4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole has a molecular weight of 432.39 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole is sourced from PubChem (CID 153381924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).