3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide

C24H33N5O3S — CID 70045074

IUPAC3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESNC(=O)C1C2CCC(C2)C1C(=O)NCCCCN1CCN(C2=NS(=O)c3ccccc32)CC1
InChIInChI=1S/C24H33N5O3S/c25-22(30)20-16-7-8-17(15-16)21(20)24(31)26-9-3-4-10-28-11-13-29(14-12-28)23-18-5-1-2-6-19(18)33(32)27-23/h1-2,5-6,16-17,20-21H,3-4,7-15H2,(H2,25,30)(H,26,31)
InChIKeyMVFHXYGXXYFMJC-UHFFFAOYSA-N
MW471.63 g/mol
LogP1.13
Rot. Bonds7

About 3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide

3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide (PubChem CID 70045074) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is 3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide
PubChem CID70045074
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESNC(=O)C1C2CCC(C2)C1C(=O)NCCCCN1CCN(C2=NS(=O)c3ccccc32)CC1
InChIInChI=1S/C24H33N5O3S/c25-22(30)20-16-7-8-17(15-16)21(20)24(31)26-9-3-4-10-28-11-13-29(14-12-28)23-18-5-1-2-6-19(18)33(32)27-23/h1-2,5-6,16-17,20-21H,3-4,7-15H2,(H2,25,30)(H,26,31)
InChIKeyMVFHXYGXXYFMJC-UHFFFAOYSA-N
XLogP1.13
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide?
The IUPAC name of 3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide (CID 70045074) is 3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide.
What is the SMILES notation for 3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide?
The canonical SMILES for 3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide is NC(=O)C1C2CCC(C2)C1C(=O)NCCCCN1CCN(C2=NS(=O)c3ccccc32)CC1.
What is the InChIKey of 3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide?
The InChIKey is MVFHXYGXXYFMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c25-22(30)20-16-7-8-17(15-16)21(20)24(31)26-9-3-4-10-28-11-13-29(14-12-28)23-18-5-1-2-6-19(18)33(32)27-23/h1-2,5-6,16-17,20-21H,3-4,7-15H2,(H2,25,30)(H,26,31).
What are the key properties of 3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide?
3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide has a molecular weight of 471.63 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide is sourced from PubChem (CID 70045074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).