[4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone

C13H19IN2OS — CID 78950588

IUPAC[4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone
SMILESCN(C)CC1CCN(C(=O)c2csc(I)c2)CC1
InChIInChI=1S/C13H19IN2OS/c1-15(2)8-10-3-5-16(6-4-10)13(17)11-7-12(14)18-9-11/h7,9-10H,3-6,8H2,1-2H3
InChIKeyJIGVMUIVRGGTLM-UHFFFAOYSA-N
MW378.28 g/mol
LogP2.77
Rot. Bonds3

About [4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone

[4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone (PubChem CID 78950588) has the molecular formula C13H19IN2OS and a molecular weight of 378.28 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone
PubChem CID78950588
Molecular FormulaC13H19IN2OS
Molecular Weight378.28 g/mol
Exact Mass378.03
IUPAC Name[4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone
SMILESCN(C)CC1CCN(C(=O)c2csc(I)c2)CC1
InChIInChI=1S/C13H19IN2OS/c1-15(2)8-10-3-5-16(6-4-10)13(17)11-7-12(14)18-9-11/h7,9-10H,3-6,8H2,1-2H3
InChIKeyJIGVMUIVRGGTLM-UHFFFAOYSA-N
XLogP2.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)piperidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 79693125
[4-(ethylaminomethyl)piperidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 80551583
[3-(dimethylamino)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 78949609
(4-bromopiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 80661761
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 115746358
2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid
CID 79684794
[3-(aminomethyl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 119484110
(5-iodothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539259
1-(5-iodothiophene-3-carbonyl)piperidine-4-carboxamide
CID 78948632
N-[1-(5-iodothiophene-3-carbonyl)piperidin-4-yl]acetamide
CID 113233340
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 120816536
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 120816535

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone?
The IUPAC name of [4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone (CID 78950588) is [4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone.
What is the SMILES notation for [4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone?
The canonical SMILES for [4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone is CN(C)CC1CCN(C(=O)c2csc(I)c2)CC1.
What is the InChIKey of [4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone?
The InChIKey is JIGVMUIVRGGTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2OS/c1-15(2)8-10-3-5-16(6-4-10)13(17)11-7-12(14)18-9-11/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of [4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone?
[4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone has a molecular weight of 378.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone is sourced from PubChem (CID 78950588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).