(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C15H16IN3OS — CID 78950056

IUPAC(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(I)c1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C15H16IN3OS/c16-14-8-13(11-21-14)15(20)19-6-4-18(5-7-19)10-12-2-1-3-17-9-12/h1-3,8-9,11H,4-7,10H2
InChIKeyYWPQOEVMHMTQDU-UHFFFAOYSA-N
MW413.28 g/mol
LogP2.71
Rot. Bonds3

About (5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 78950056) has the molecular formula C15H16IN3OS and a molecular weight of 413.28 g/mol. Its IUPAC name is (5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID78950056
Molecular FormulaC15H16IN3OS
Molecular Weight413.28 g/mol
Exact Mass413.01
IUPAC Name(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(I)c1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C15H16IN3OS/c16-14-8-13(11-21-14)15(20)19-6-4-18(5-7-19)10-12-2-1-3-17-9-12/h1-3,8-9,11H,4-7,10H2
InChIKeyYWPQOEVMHMTQDU-UHFFFAOYSA-N
XLogP2.71
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134045017
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 134035765
[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70787566
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 780116

Frequently Asked Questions

What is the IUPAC name of (5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 78950056) is (5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1csc(I)c1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is YWPQOEVMHMTQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3OS/c16-14-8-13(11-21-14)15(20)19-6-4-18(5-7-19)10-12-2-1-3-17-9-12/h1-3,8-9,11H,4-7,10H2.
What are the key properties of (5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 413.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 78950056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).