[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone

C14H20IN3OS — CID 80553930

IUPAC[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
SMILESNC1CCN(C2CCN(C(=O)c3csc(I)c3)C2)CC1
InChIInChI=1S/C14H20IN3OS/c15-13-7-10(9-20-13)14(19)18-6-3-12(8-18)17-4-1-11(16)2-5-17/h7,9,11-12H,1-6,8,16H2
InChIKeyPDKUIOUIPNFENF-UHFFFAOYSA-N
MW405.31 g/mol
LogP1.99
Rot. Bonds2

About [3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone

[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone (PubChem CID 80553930) has the molecular formula C14H20IN3OS and a molecular weight of 405.31 g/mol. Its IUPAC name is [3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone.

Molecular Properties

Compound Name[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
PubChem CID80553930
Molecular FormulaC14H20IN3OS
Molecular Weight405.31 g/mol
Exact Mass405.04
IUPAC Name[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
SMILESNC1CCN(C2CCN(C(=O)c3csc(I)c3)C2)CC1
InChIInChI=1S/C14H20IN3OS/c15-13-7-10(9-20-13)14(19)18-6-3-12(8-18)17-4-1-11(16)2-5-17/h7,9,11-12H,1-6,8,16H2
InChIKeyPDKUIOUIPNFENF-UHFFFAOYSA-N
XLogP1.99
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 119484110
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 80553795
(4-bromopiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 80661761
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 115746358
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 80552612
2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid
CID 79684794
[3-(dimethylamino)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 78949609
1-(5-iodothiophene-3-carbonyl)piperidine-4-carboxamide
CID 78948632
[4-(hydroxymethyl)piperidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 79693125
(5-iodothiophen-3-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413710
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 120816536
(5-iodothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539259

Frequently Asked Questions

What is the IUPAC name of [3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone?
The IUPAC name of [3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone (CID 80553930) is [3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone.
What is the SMILES notation for [3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone?
The canonical SMILES for [3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone is NC1CCN(C2CCN(C(=O)c3csc(I)c3)C2)CC1.
What is the InChIKey of [3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone?
The InChIKey is PDKUIOUIPNFENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3OS/c15-13-7-10(9-20-13)14(19)18-6-3-12(8-18)17-4-1-11(16)2-5-17/h7,9,11-12H,1-6,8,16H2.
What are the key properties of [3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone?
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone has a molecular weight of 405.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone is sourced from PubChem (CID 80553930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).