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

C23H29N3O3S — CID 135797611

IUPACN-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine
SMILESO=S1(=O)N/C(=N\CCCOc2cccc(CNC3CCCCC3)c2)c2ccccc21
InChIInChI=1S/C23H29N3O3S/c27-30(28)22-13-5-4-12-21(22)23(26-30)24-14-7-15-29-20-11-6-8-18(16-20)17-25-19-9-2-1-3-10-19/h4-6,8,11-13,16,19,25H,1-3,7,9-10,14-15,17H2,(H,24,26)
InChIKeyRQFDMAXZJRUNGW-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.62
Rot. Bonds8

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

N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine (PubChem CID 135797611) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine
PubChem CID135797611
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine
SMILESO=S1(=O)N/C(=N\CCCOc2cccc(CNC3CCCCC3)c2)c2ccccc21
InChIInChI=1S/C23H29N3O3S/c27-30(28)22-13-5-4-12-21(22)23(26-30)24-14-7-15-29-20-11-6-8-18(16-20)17-25-19-9-2-1-3-10-19/h4-6,8,11-13,16,19,25H,1-3,7,9-10,14-15,17H2,(H,24,26)
InChIKeyRQFDMAXZJRUNGW-UHFFFAOYSA-N
XLogP3.62
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.62
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'}

Analyze N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine with MolForge

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Related Compounds

N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclopentanamine
CID 135797597
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
N-[(3-propoxyphenyl)methyl]cycloheptanamine
CID 29222103
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136818972
N-[[3-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366699
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259
N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122528
N-[[3-(2-ethoxyethoxy)phenyl]methyl]cyclopentanamine
CID 54798922
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
CID 94074251
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315
3-[3-[(cyclopropylamino)methyl]phenoxy]propanamide
CID 43278492

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine?
The IUPAC name of N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine (CID 135797611) is N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine is O=S1(=O)N/C(=N\CCCOc2cccc(CNC3CCCCC3)c2)c2ccccc21.
What is the InChIKey of N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine?
The InChIKey is RQFDMAXZJRUNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c27-30(28)22-13-5-4-12-21(22)23(26-30)24-14-7-15-29-20-11-6-8-18(16-20)17-25-19-9-2-1-3-10-19/h4-6,8,11-13,16,19,25H,1-3,7,9-10,14-15,17H2,(H,24,26).
What are the key properties of N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine?
N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine has a molecular weight of 427.57 g/mol, XLogP of 3.62, 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]cyclohexanamine is sourced from PubChem (CID 135797611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).