N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide

C22H24FN3O3S — CID 52942698

IUPACN-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)C1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O3S/c23-17-12-10-16(11-13-17)22(27)24-14-5-15-26(18-6-1-2-7-18)21-19-8-3-4-9-20(19)30(28,29)25-21/h3-4,8-13,18H,1-2,5-7,14-15H2,(H,24,27)
InChIKeyRLNAVZXUESDEDE-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.34
Rot. Bonds6

About N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide

N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide (PubChem CID 52942698) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide
PubChem CID52942698
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC NameN-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)C1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O3S/c23-17-12-10-16(11-13-17)22(27)24-14-5-15-26(18-6-1-2-7-18)21-19-8-3-4-9-20(19)30(28,29)25-21/h3-4,8-13,18H,1-2,5-7,14-15H2,(H,24,27)
InChIKeyRLNAVZXUESDEDE-UHFFFAOYSA-N
XLogP3.34
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide (CID 52942698) is N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide is O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)C1CCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide?
The InChIKey is RLNAVZXUESDEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c23-17-12-10-16(11-13-17)22(27)24-14-5-15-26(18-6-1-2-7-18)21-19-8-3-4-9-20(19)30(28,29)25-21/h3-4,8-13,18H,1-2,5-7,14-15H2,(H,24,27).
What are the key properties of N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide?
N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide has a molecular weight of 429.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide is sourced from PubChem (CID 52942698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).