6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride

C17H25ClN2OS — CID 24835436

IUPAC6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)sc2cc(CCCNC3CCCCC3)ccc21
InChIInChI=1S/C17H24N2OS.ClH/c1-19-15-10-9-13(12-16(15)21-17(19)20)6-5-11-18-14-7-3-2-4-8-14;/h9-10,12,14,18H,2-8,11H2,1H3;1H
InChIKeyBVZFEQVQPOMGAI-UHFFFAOYSA-N
MW340.92 g/mol
LogP3.88
Rot. Bonds5

About 6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride

6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 24835436) has the molecular formula C17H25ClN2OS and a molecular weight of 340.92 g/mol. Its IUPAC name is 6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
PubChem CID24835436
Molecular FormulaC17H25ClN2OS
Molecular Weight340.92 g/mol
Exact Mass340.14
IUPAC Name6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)sc2cc(CCCNC3CCCCC3)ccc21
InChIInChI=1S/C17H24N2OS.ClH/c1-19-15-10-9-13(12-16(15)21-17(19)20)6-5-11-18-14-7-3-2-4-8-14;/h9-10,12,14,18H,2-8,11H2,1H3;1H
InChIKeyBVZFEQVQPOMGAI-UHFFFAOYSA-N
XLogP3.88
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 53.88
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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Related Compounds

3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one
CID 22413494
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
5-[3-(cyclopropylamino)propyl]-1,3-dimethylbenzimidazol-2-one
CID 96677412
6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one
CID 22413492
3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
CID 21474225
5-[(cycloheptylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 6471863
3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one
CID 166178372
5-[(cyclopentylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 6472338
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720431
N-[3-(3-methylphenyl)propyl]cyclobutanamine
CID 22492849
N-(3-phenylpropyl)cyclododecanamine
CID 83958228

Frequently Asked Questions

What is the IUPAC name of 6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride (CID 24835436) is 6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride is Cl.Cn1c(=O)sc2cc(CCCNC3CCCCC3)ccc21.
What is the InChIKey of 6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is BVZFEQVQPOMGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS.ClH/c1-19-15-10-9-13(12-16(15)21-17(19)20)6-5-11-18-14-7-3-2-4-8-14;/h9-10,12,14,18H,2-8,11H2,1H3;1H.
What are the key properties of 6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride?
6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 340.92 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 24835436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).