2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole

C22H27N3O3S — CID 90601975

IUPAC2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
SMILESCOc1ccc(OC)c(CN2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)c1
InChIInChI=1S/C22H27N3O3S/c1-15-5-7-19(28-4)20-21(15)29-22(23-20)25-11-9-24(10-12-25)14-16-13-17(26-2)6-8-18(16)27-3/h5-8,13H,9-12,14H2,1-4H3
InChIKeyKEWRDHQZDUSDSY-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.95
Rot. Bonds6

About 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole

2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole (PubChem CID 90601975) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
PubChem CID90601975
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
SMILESCOc1ccc(OC)c(CN2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)c1
InChIInChI=1S/C22H27N3O3S/c1-15-5-7-19(28-4)20-21(15)29-22(23-20)25-11-9-24(10-12-25)14-16-13-17(26-2)6-8-18(16)27-3/h5-8,13H,9-12,14H2,1-4H3
InChIKeyKEWRDHQZDUSDSY-UHFFFAOYSA-N
XLogP3.95
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 90601970
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
2-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 163357036
4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 163352758
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
3,5-dimethoxy-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897423
4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081718
4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941721
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941737
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
The IUPAC name of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole (CID 90601975) is 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole is COc1ccc(OC)c(CN2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)c1.
What is the InChIKey of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
The InChIKey is KEWRDHQZDUSDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-5-7-19(28-4)20-21(15)29-22(23-20)25-11-9-24(10-12-25)14-16-13-17(26-2)6-8-18(16)27-3/h5-8,13H,9-12,14H2,1-4H3.
What are the key properties of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole has a molecular weight of 413.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole is sourced from PubChem (CID 90601975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).