[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone

C19H23N5OS2 — CID 121083247

IUPAC[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CCN(c2nc3c(C)cc(C)cc3s2)CC1
InChIInChI=1S/C19H23N5OS2/c1-4-5-14-17(27-22-21-14)18(25)23-6-8-24(9-7-23)19-20-16-13(3)10-12(2)11-15(16)26-19/h10-11H,4-9H2,1-3H3
InChIKeyLKELPOAHIGROKU-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.68
Rot. Bonds4

About [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone

[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone (PubChem CID 121083247) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
PubChem CID121083247
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CCN(c2nc3c(C)cc(C)cc3s2)CC1
InChIInChI=1S/C19H23N5OS2/c1-4-5-14-17(27-22-21-14)18(25)23-6-8-24(9-7-23)19-20-16-13(3)10-12(2)11-15(16)26-19/h10-11H,4-9H2,1-3H3
InChIKeyLKELPOAHIGROKU-UHFFFAOYSA-N
XLogP3.68
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083355
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539819
(3-bromophenyl)-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116534
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 7578593
S-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949247
[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539838
1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7539840
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 43983251
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 7539873
2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 41116552
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 121083127

Frequently Asked Questions

What is the IUPAC name of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone (CID 121083247) is [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)N1CCN(c2nc3c(C)cc(C)cc3s2)CC1.
What is the InChIKey of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is LKELPOAHIGROKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-4-5-14-17(27-22-21-14)18(25)23-6-8-24(9-7-23)19-20-16-13(3)10-12(2)11-15(16)26-19/h10-11H,4-9H2,1-3H3.
What are the key properties of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone?
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 401.56 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 121083247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).