N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide

C23H23N3O4S — CID 52946006

IUPACN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c(C)o1
InChIInChI=1S/C23H23N3O4S/c1-16-15-20(17(2)30-16)23(27)24-13-8-14-26(18-9-4-3-5-10-18)22-19-11-6-7-12-21(19)31(28,29)25-22/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,24,27)
InChIKeyOYNHLWUVQYFACV-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.67
Rot. Bonds6

About N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide

N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 52946006) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID52946006
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c(C)o1
InChIInChI=1S/C23H23N3O4S/c1-16-15-20(17(2)30-16)23(27)24-13-8-14-26(18-9-4-3-5-10-18)22-19-11-6-7-12-21(19)31(28,29)25-22/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,24,27)
InChIKeyOYNHLWUVQYFACV-UHFFFAOYSA-N
XLogP3.67
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
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 N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide (CID 52946006) is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c(C)o1.
What is the InChIKey of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is OYNHLWUVQYFACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-16-15-20(17(2)30-16)23(27)24-13-8-14-26(18-9-4-3-5-10-18)22-19-11-6-7-12-21(19)31(28,29)25-22/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide?
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 52946006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).