6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one

C16H22N2OS — CID 22413492

IUPAC6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCCNC3CCCCC3)cc2s1
InChIInChI=1S/C16H22N2OS/c19-16-18-14-9-8-12(11-15(14)20-16)5-4-10-17-13-6-2-1-3-7-13/h8-9,11,13,17H,1-7,10H2,(H,18,19)
InChIKeyQHUJMCNMCZRXDC-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.44
Rot. Bonds5

About 6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one

6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one (PubChem CID 22413492) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one
PubChem CID22413492
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCCNC3CCCCC3)cc2s1
InChIInChI=1S/C16H22N2OS/c19-16-18-14-9-8-12(11-15(14)20-16)5-4-10-17-13-6-2-1-3-7-13/h8-9,11,13,17H,1-7,10H2,(H,18,19)
InChIKeyQHUJMCNMCZRXDC-UHFFFAOYSA-N
XLogP3.44
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one (CID 22413492) is 6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(CCCNC3CCCCC3)cc2s1.
What is the InChIKey of 6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is QHUJMCNMCZRXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-16-18-14-9-8-12(11-15(14)20-16)5-4-10-17-13-6-2-1-3-7-13/h8-9,11,13,17H,1-7,10H2,(H,18,19).
What are the key properties of 6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one?
6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 290.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 22413492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).