(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C20H33ClN2OS — CID 119545985

IUPAC(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1.Cl
InChIInChI=1S/C20H32N2OS.ClH/c1-20(2,3)16-5-6-17-15(11-16)12-18(24-17)19(23)22-9-7-14(8-10-22)13-21-4;/h12,14,16,21H,5-11,13H2,1-4H3;1H
InChIKeyVEZVQLHEJGLQCQ-UHFFFAOYSA-N
MW385.02 g/mol
LogP4.39
Rot. Bonds3

About (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119545985) has the molecular formula C20H33ClN2OS and a molecular weight of 385.02 g/mol. Its IUPAC name is (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119545985
Molecular FormulaC20H33ClN2OS
Molecular Weight385.02 g/mol
Exact Mass384.20
IUPAC Name(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1.Cl
InChIInChI=1S/C20H32N2OS.ClH/c1-20(2,3)16-5-6-17-15(11-16)12-18(24-17)19(23)22-9-7-14(8-10-22)13-21-4;/h12,14,16,21H,5-11,13H2,1-4H3;1H
InChIKeyVEZVQLHEJGLQCQ-UHFFFAOYSA-N
XLogP4.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.02
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride 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

(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 60604928
[4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119519986
1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355111
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]cyclohexanecarboxamide
CID 60597263
1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 60614245
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 60607349
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 7832052
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 46565507
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide
CID 60601665
[2-(carbamoylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652308

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119545985) is (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1.Cl.
What is the InChIKey of (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is VEZVQLHEJGLQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS.ClH/c1-20(2,3)16-5-6-17-15(11-16)12-18(24-17)19(23)22-9-7-14(8-10-22)13-21-4;/h12,14,16,21H,5-11,13H2,1-4H3;1H.
What are the key properties of (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 385.02 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119545985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).