3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride

C19H30ClN3O2S — CID 120578558

IUPAC3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCC1CCc2sc(C(=O)N3CCCCC3CNC(=O)CCN)cc2C1.Cl
InChIInChI=1S/C19H29N3O2S.ClH/c1-13-5-6-16-14(10-13)11-17(25-16)19(24)22-9-3-2-4-15(22)12-21-18(23)7-8-20;/h11,13,15H,2-10,12,20H2,1H3,(H,21,23);1H
InChIKeyBASKZZXWROOMEV-UHFFFAOYSA-N
MW399.99 g/mol
LogP2.75
Rot. Bonds5

About 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120578558) has the molecular formula C19H30ClN3O2S and a molecular weight of 399.99 g/mol. Its IUPAC name is 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120578558
Molecular FormulaC19H30ClN3O2S
Molecular Weight399.99 g/mol
Exact Mass399.17
IUPAC Name3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCC1CCc2sc(C(=O)N3CCCCC3CNC(=O)CCN)cc2C1.Cl
InChIInChI=1S/C19H29N3O2S.ClH/c1-13-5-6-16-14(10-13)11-17(25-16)19(24)22-9-3-2-4-15(22)12-21-18(23)7-8-20;/h11,13,15H,2-10,12,20H2,1H3,(H,21,23);1H
InChIKeyBASKZZXWROOMEV-UHFFFAOYSA-N
XLogP2.75
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.99
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride with MolForge

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Related Compounds

3-amino-N-[[1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578898
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 66260510
3-amino-N-[[1-(5-methylthiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578938
2-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372450
3-amino-N-[[1-(5-methyl-4-nitrothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579140
1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 43092211
5-[2-[(3-aminopropanoylamino)methyl]piperidine-1-carbonyl]thiophene-3-carboxamide
CID 120579115
3-amino-N-[[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579762
3-amino-N-[[1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578567
3-amino-N-[[1-(3-methylsulfonylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120580317
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120578558) is 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride is CC1CCc2sc(C(=O)N3CCCCC3CNC(=O)CCN)cc2C1.Cl.
What is the InChIKey of 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is BASKZZXWROOMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.ClH/c1-13-5-6-16-14(10-13)11-17(25-16)19(24)22-9-3-2-4-15(22)12-21-18(23)7-8-20;/h11,13,15H,2-10,12,20H2,1H3,(H,21,23);1H.
What are the key properties of 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 399.99 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120578558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).