(3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C24H29N3O3S — CID 43982695

IUPAC(3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1OCC
InChIInChI=1S/C24H29N3O3S/c1-5-29-19-10-9-18(15-20(19)30-6-2)23(28)26-11-13-27(14-12-26)24-25-21-16(3)7-8-17(4)22(21)31-24/h7-10,15H,5-6,11-14H2,1-4H3
InChIKeyUCKIVLBSGDKGCL-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.67
Rot. Bonds6

About (3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43982695) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID43982695
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name(3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1OCC
InChIInChI=1S/C24H29N3O3S/c1-5-29-19-10-9-18(15-20(19)30-6-2)23(28)26-11-13-27(14-12-26)24-25-21-16(3)7-8-17(4)22(21)31-24/h7-10,15H,5-6,11-14H2,1-4H3
InChIKeyUCKIVLBSGDKGCL-UHFFFAOYSA-N
XLogP4.67
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 42524635
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41044349
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539479
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 43983326
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41116809
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43982695) is (3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCOc1ccc(C(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is UCKIVLBSGDKGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-5-29-19-10-9-18(15-20(19)30-6-2)23(28)26-11-13-27(14-12-26)24-25-21-16(3)7-8-17(4)22(21)31-24/h7-10,15H,5-6,11-14H2,1-4H3.
What are the key properties of (3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 439.58 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43982695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).