[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone

C23H23N5O3S — CID 20932453

IUPAC[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CCN(C(=O)c4nsc5ccccc45)CC3)o2)n1
InChIInChI=1S/C23H23N5O3S/c1-15-13-16(2)28(24-15)14-17-7-8-19(31-17)22(29)26-9-11-27(12-10-26)23(30)21-18-5-3-4-6-20(18)32-25-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBUHNOQQJVYMOQM-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.35
Rot. Bonds4

About [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone

[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone (PubChem CID 20932453) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone
PubChem CID20932453
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CCN(C(=O)c4nsc5ccccc45)CC3)o2)n1
InChIInChI=1S/C23H23N5O3S/c1-15-13-16(2)28(24-15)14-17-7-8-19(31-17)22(29)26-9-11-27(12-10-26)23(30)21-18-5-3-4-6-20(18)32-25-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBUHNOQQJVYMOQM-UHFFFAOYSA-N
XLogP3.35
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone?
The IUPAC name of [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone (CID 20932453) is [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone is Cc1cc(C)n(Cc2ccc(C(=O)N3CCN(C(=O)c4nsc5ccccc45)CC3)o2)n1.
What is the InChIKey of [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone?
The InChIKey is BUHNOQQJVYMOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-15-13-16(2)28(24-15)14-17-7-8-19(31-17)22(29)26-9-11-27(12-10-26)23(30)21-18-5-3-4-6-20(18)32-25-21/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone?
[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone has a molecular weight of 449.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 20932453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).