(5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C13H15IN4OS — CID 78949850

IUPAC(5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1cnnc1C1CCCN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C13H15IN4OS/c1-17-8-15-16-12(17)9-3-2-4-18(6-9)13(19)10-5-11(14)20-7-10/h5,7-9H,2-4,6H2,1H3
InChIKeyIZSUCNNIEUJFKD-UHFFFAOYSA-N
MW402.26 g/mol
LogP2.50
Rot. Bonds2

About (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 78949850) has the molecular formula C13H15IN4OS and a molecular weight of 402.26 g/mol. Its IUPAC name is (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID78949850
Molecular FormulaC13H15IN4OS
Molecular Weight402.26 g/mol
Exact Mass402.00
IUPAC Name(5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1cnnc1C1CCCN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C13H15IN4OS/c1-17-8-15-16-12(17)9-3-2-4-18(6-9)13(19)10-5-11(14)20-7-10/h5,7-9H,2-4,6H2,1H3
InChIKeyIZSUCNNIEUJFKD-UHFFFAOYSA-N
XLogP2.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 103754456
(3-bromopiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 80660863
(2,3-dimethyl-1H-indol-5-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 42958743
(4-amino-5-methylthiophen-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 61108625
(3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 95111300
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048
N-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]acetamide
CID 78948823
[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone
CID 154773758
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 61072127
N-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 94180666
3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 55104468
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791

Frequently Asked Questions

What is the IUPAC name of (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 78949850) is (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cn1cnnc1C1CCCN(C(=O)c2csc(I)c2)C1.
What is the InChIKey of (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is IZSUCNNIEUJFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4OS/c1-17-8-15-16-12(17)9-3-2-4-18(6-9)13(19)10-5-11(14)20-7-10/h5,7-9H,2-4,6H2,1H3.
What are the key properties of (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 402.26 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 78949850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).