N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine

C22H27N3O3S — CID 135797597

IUPACN-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine
SMILESO=S1(=O)N/C(=N\CCCOc2cccc(CNC3CCCC3)c2)c2ccccc21
InChIInChI=1S/C22H27N3O3S/c26-29(27)21-12-4-3-11-20(21)22(25-29)23-13-6-14-28-19-10-5-7-17(15-19)16-24-18-8-1-2-9-18/h3-5,7,10-12,15,18,24H,1-2,6,8-9,13-14,16H2,(H,23,25)
InChIKeyDPNIYZLNKLZMRO-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.23
Rot. Bonds8

About N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine

N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine (PubChem CID 135797597) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine
PubChem CID135797597
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine
SMILESO=S1(=O)N/C(=N\CCCOc2cccc(CNC3CCCC3)c2)c2ccccc21
InChIInChI=1S/C22H27N3O3S/c26-29(27)21-12-4-3-11-20(21)22(25-29)23-13-6-14-28-19-10-5-7-17(15-19)16-24-18-8-1-2-9-18/h3-5,7,10-12,15,18,24H,1-2,6,8-9,13-14,16H2,(H,23,25)
InChIKeyDPNIYZLNKLZMRO-UHFFFAOYSA-N
XLogP3.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine?
The IUPAC name of N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine (CID 135797597) is N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine.
What is the SMILES notation for N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine?
The canonical SMILES for N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine is O=S1(=O)N/C(=N\CCCOc2cccc(CNC3CCCC3)c2)c2ccccc21.
What is the InChIKey of N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine?
The InChIKey is DPNIYZLNKLZMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-29(27)21-12-4-3-11-20(21)22(25-29)23-13-6-14-28-19-10-5-7-17(15-19)16-24-18-8-1-2-9-18/h3-5,7,10-12,15,18,24H,1-2,6,8-9,13-14,16H2,(H,23,25).
What are the key properties of N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine?
N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine has a molecular weight of 413.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine is sourced from PubChem (CID 135797597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).