8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine

C25H32N4O2S — CID 146025622

IUPAC8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCc1nc2cc(OCCCCN3CCN(c4cccc5c4OCCN5)CC3)ccc2s1
InChIInChI=1S/C25H32N4O2S/c1-2-24-27-21-18-19(8-9-23(21)32-24)30-16-4-3-11-28-12-14-29(15-13-28)22-7-5-6-20-25(22)31-17-10-26-20/h5-9,18,26H,2-4,10-17H2,1H3
InChIKeyGBTBXBRYQQICBP-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.64
Rot. Bonds8

About 8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine

8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 146025622) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID146025622
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCc1nc2cc(OCCCCN3CCN(c4cccc5c4OCCN5)CC3)ccc2s1
InChIInChI=1S/C25H32N4O2S/c1-2-24-27-21-18-19(8-9-23(21)32-24)30-16-4-3-11-28-12-14-29(15-13-28)22-7-5-6-20-25(22)31-17-10-26-20/h5-9,18,26H,2-4,10-17H2,1H3
InChIKeyGBTBXBRYQQICBP-UHFFFAOYSA-N
XLogP4.64
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 146025612
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine
CID 155529400
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline
CID 66884214
CID 162177594
CID 162177594
5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 167451833
5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride
CID 159737186
5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole
CID 56599143
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] acetate;molecular hydrogen
CID 144550125
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate
CID 121275605
2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid
CID 11489435
5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 167451868

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine (CID 146025622) is 8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine is CCc1nc2cc(OCCCCN3CCN(c4cccc5c4OCCN5)CC3)ccc2s1.
What is the InChIKey of 8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is GBTBXBRYQQICBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-2-24-27-21-18-19(8-9-23(21)32-24)30-16-4-3-11-28-12-14-29(15-13-28)22-7-5-6-20-25(22)31-17-10-26-20/h5-9,18,26H,2-4,10-17H2,1H3.
What are the key properties of 8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine?
8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 452.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 146025622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).