7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one

C23H30N2O2S — CID 134331664

IUPAC7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCCCCOc1ccc(CC(C)(C)NCCc2cccc3[nH]c(=O)sc23)cc1
InChIInChI=1S/C23H30N2O2S/c1-4-5-15-27-19-11-9-17(10-12-19)16-23(2,3)24-14-13-18-7-6-8-20-21(18)28-22(26)25-20/h6-12,24H,4-5,13-16H2,1-3H3,(H,25,26)
InChIKeyZIMJSFOSDLEDQP-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.92
Rot. Bonds10

About 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one

7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 134331664) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID134331664
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCCCCOc1ccc(CC(C)(C)NCCc2cccc3[nH]c(=O)sc23)cc1
InChIInChI=1S/C23H30N2O2S/c1-4-5-15-27-19-11-9-17(10-12-19)16-23(2,3)24-14-13-18-7-6-8-20-21(18)28-22(26)25-20/h6-12,24H,4-5,13-16H2,1-3H3,(H,25,26)
InChIKeyZIMJSFOSDLEDQP-UHFFFAOYSA-N
XLogP4.92
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 11976815
(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10296289
5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine
CID 19865267
2-methyl-2-[(4-pentoxyphenyl)methylamino]propan-1-ol
CID 28725557
N,2-dimethyl-1-(4-propoxyphenyl)propan-2-amine
CID 95444836
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride
CID 174782012
4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline
CID 54798890
[2-[2-(4-tetradecoxyphenyl)ethylamino]phenyl]methanol
CID 86745967
1-nonoxy-4-propylbenzene
CID 118632119
1-hexoxy-4-pentylbenzene
CID 54277450
calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)
CID 169488118

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one (CID 134331664) is 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one is CCCCOc1ccc(CC(C)(C)NCCc2cccc3[nH]c(=O)sc23)cc1.
What is the InChIKey of 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is ZIMJSFOSDLEDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-4-5-15-27-19-11-9-17(10-12-19)16-23(2,3)24-14-13-18-7-6-8-20-21(18)28-22(26)25-20/h6-12,24H,4-5,13-16H2,1-3H3,(H,25,26).
What are the key properties of 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one?
7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 398.57 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 134331664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).