(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride

C12H18ClIN2OS — CID 120816535

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride
SMILESCC1(C)CN(C(=O)c2csc(I)c2)CCC1N.Cl
InChIInChI=1S/C12H17IN2OS.ClH/c1-12(2)7-15(4-3-9(12)14)11(16)8-5-10(13)17-6-8;/h5-6,9H,3-4,7,14H2,1-2H3;1H
InChIKeyOVPTXLLSSJNKQX-UHFFFAOYSA-N
MW400.71 g/mol
LogP2.97
Rot. Bonds1

About (4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride (PubChem CID 120816535) has the molecular formula C12H18ClIN2OS and a molecular weight of 400.71 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride
PubChem CID120816535
Molecular FormulaC12H18ClIN2OS
Molecular Weight400.71 g/mol
Exact Mass399.99
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride
SMILESCC1(C)CN(C(=O)c2csc(I)c2)CCC1N.Cl
InChIInChI=1S/C12H17IN2OS.ClH/c1-12(2)7-15(4-3-9(12)14)11(16)8-5-10(13)17-6-8;/h5-6,9H,3-4,7,14H2,1-2H3;1H
InChIKeyOVPTXLLSSJNKQX-UHFFFAOYSA-N
XLogP2.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.71
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 120816536
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120814617
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-iodophenyl)methanone;hydrochloride
CID 120819588
(3,3-dimethylpyrrolidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 79036702
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dichlorophenyl)methanone;hydrochloride
CID 120816240
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 120817656
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-morpholin-4-ylsulfonylthiophen-3-yl)methanone
CID 120815056
[4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 78950588
[3-(dimethylamino)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 78949609
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-difluorophenyl)methanone;hydrochloride
CID 120814455
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)benzamide
CID 120815235

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride (CID 120816535) is (4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride is CC1(C)CN(C(=O)c2csc(I)c2)CCC1N.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride?
The InChIKey is OVPTXLLSSJNKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2OS.ClH/c1-12(2)7-15(4-3-9(12)14)11(16)8-5-10(13)17-6-8;/h5-6,9H,3-4,7,14H2,1-2H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride has a molecular weight of 400.71 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120816535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).