[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone

C27H25N3O4S — CID 43982749

IUPAC[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)nc12
InChIInChI=1S/C27H25N3O4S/c1-32-21-11-12-22(33-2)25-24(21)28-27(35-25)30-15-13-29(14-16-30)26(31)23-17-7-3-5-9-19(17)34-20-10-6-4-8-18(20)23/h3-12,23H,13-16H2,1-2H3
InChIKeyYFLFLHQARQVSSP-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.90
Rot. Bonds4

About [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone

[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 43982749) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID43982749
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)nc12
InChIInChI=1S/C27H25N3O4S/c1-32-21-11-12-22(33-2)25-24(21)28-27(35-25)30-15-13-29(14-16-30)26(31)23-17-7-3-5-9-19(17)34-20-10-6-4-8-18(20)23/h3-12,23H,13-16H2,1-2H3
InChIKeyYFLFLHQARQVSSP-UHFFFAOYSA-N
XLogP4.90
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7540089
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 43983296
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 41006380
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide
CID 43964929
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 42524379
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 41116667
1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone
CID 121081720
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903711
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 171705298
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 [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone (CID 43982749) is [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone is COc1ccc(OC)c2sc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)nc12.
What is the InChIKey of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is YFLFLHQARQVSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-32-21-11-12-22(33-2)25-24(21)28-27(35-25)30-15-13-29(14-16-30)26(31)23-17-7-3-5-9-19(17)34-20-10-6-4-8-18(20)23/h3-12,23H,13-16H2,1-2H3.
What are the key properties of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 487.58 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 43982749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).