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

C20H33ClN2OS — CID 119519986

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1.Cl
InChIInChI=1S/C20H32N2OS.ClH/c1-13(21)14-7-9-22(10-8-14)19(23)18-12-15-11-16(20(2,3)4)5-6-17(15)24-18;/h12-14,16H,5-11,21H2,1-4H3;1H
InChIKeyMTQPLAGQEMTPAX-UHFFFAOYSA-N
MW385.02 g/mol
LogP4.52
Rot. Bonds2

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

[4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride (PubChem CID 119519986) has the molecular formula C20H33ClN2OS and a molecular weight of 385.02 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
PubChem CID119519986
Molecular FormulaC20H33ClN2OS
Molecular Weight385.02 g/mol
Exact Mass384.20
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1.Cl
InChIInChI=1S/C20H32N2OS.ClH/c1-13(21)14-7-9-22(10-8-14)19(23)18-12-15-11-16(20(2,3)4)5-6-17(15)24-18;/h12-14,16H,5-11,21H2,1-4H3;1H
InChIKeyMTQPLAGQEMTPAX-UHFFFAOYSA-N
XLogP4.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.02
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545985
1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355111
(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 60604928
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]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
1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide
CID 60601665
[(2S)-1-amino-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652336
[(2S)-1-amino-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652339
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119584288

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride (CID 119519986) is [4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride is CC(N)C1CCN(C(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The InChIKey is MTQPLAGQEMTPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS.ClH/c1-13(21)14-7-9-22(10-8-14)19(23)18-12-15-11-16(20(2,3)4)5-6-17(15)24-18;/h12-14,16H,5-11,21H2,1-4H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride has a molecular weight of 385.02 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119519986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).