1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one

C19H29N3O2S — CID 67852093

IUPAC1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one
SMILESCN1CS(=O)c2cc(CCNCCCCN3CCCCC3=O)ccc21
InChIInChI=1S/C19H29N3O2S/c1-21-15-25(24)18-14-16(7-8-17(18)21)9-11-20-10-3-5-13-22-12-4-2-6-19(22)23/h7-8,14,20H,2-6,9-13,15H2,1H3
InChIKeyVGSHDJDNHHCMME-UHFFFAOYSA-N
MW363.53 g/mol
LogP2.13
Rot. Bonds8

About 1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one

1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one (PubChem CID 67852093) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one
PubChem CID67852093
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one
SMILESCN1CS(=O)c2cc(CCNCCCCN3CCCCC3=O)ccc21
InChIInChI=1S/C19H29N3O2S/c1-21-15-25(24)18-14-16(7-8-17(18)21)9-11-20-10-3-5-13-22-12-4-2-6-19(22)23/h7-8,14,20H,2-6,9-13,15H2,1H3
InChIKeyVGSHDJDNHHCMME-UHFFFAOYSA-N
XLogP2.13
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.13
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-(2-Piperidin-1-yl-ethyl)-6-propyl-3H-benzothiazol-2-one
CID 10017936
3-(4-Piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386766
6-Butyl-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one
CID 58386775
3-(3-Piperidin-1-ylpropyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386778
3-(1-Piperidinoethyl)-6-propylbenzothiazoline-2-one, 4
CID 71463510
6-(But-1-en-2-yl)-3-[3-(piperidin-1-yl)propyl]-2,3-dihydro-1,3-benzothiazol-2-one, 11
CID 71463512
6-[2-(4-Phenyl-piperazin-1-yl)-ethyl]-3H-benzothiazol-2-one
CID 10759541
3-(2-Cyclohexylethyl)-6-(pent-1-en-2-yl)-2,3-dihydro-1,3-benzothiazol-2-one, 10
CID 71463511
6-(But-1-en-2-yl)-3-[4-(piperidin-1-yl)butyl]-2,3-dihydro-1,3-benzothiazol-2-one, 12
CID 71463513
6-[4-((3R,5S)-3,5-Dimethyl-piperazin-1-yl)-butyl]-3-methyl-3H-benzothiazol-2-one
CID 44270247
3-[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]-N-(4-ethylphenyl)propanamide
CID 16034575
N-[2-(1-cyclohexenyl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767720

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one?
The IUPAC name of 1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one (CID 67852093) is 1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one?
The canonical SMILES for 1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one is CN1CS(=O)c2cc(CCNCCCCN3CCCCC3=O)ccc21.
What is the InChIKey of 1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one?
The InChIKey is VGSHDJDNHHCMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-21-15-25(24)18-14-16(7-8-17(18)21)9-11-20-10-3-5-13-22-12-4-2-6-19(22)23/h7-8,14,20H,2-6,9-13,15H2,1H3.
What are the key properties of 1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one?
1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one has a molecular weight of 363.53 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)ethylamino]butyl]piperidin-2-one is sourced from PubChem (CID 67852093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).