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

C12H16IN3OS — CID 79693177

IUPAC[4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone
SMILESO=C(c1csc(I)c1)N1CCN(C2CNC2)CC1
InChIInChI=1S/C12H16IN3OS/c13-11-5-9(8-18-11)12(17)16-3-1-15(2-4-16)10-6-14-7-10/h5,8,10,14H,1-4,6-7H2
InChIKeySBSBAESCRLXTIF-UHFFFAOYSA-N
MW377.25 g/mol
LogP1.08
Rot. Bonds2

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

[4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone (PubChem CID 79693177) has the molecular formula C12H16IN3OS and a molecular weight of 377.25 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone
PubChem CID79693177
Molecular FormulaC12H16IN3OS
Molecular Weight377.25 g/mol
Exact Mass377.01
IUPAC Name[4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone
SMILESO=C(c1csc(I)c1)N1CCN(C2CNC2)CC1
InChIInChI=1S/C12H16IN3OS/c13-11-5-9(8-18-11)12(17)16-3-1-15(2-4-16)10-6-14-7-10/h5,8,10,14H,1-4,6-7H2
InChIKeySBSBAESCRLXTIF-UHFFFAOYSA-N
XLogP1.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone?
The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone (CID 79693177) is [4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone.
What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone?
The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone is O=C(c1csc(I)c1)N1CCN(C2CNC2)CC1.
What is the InChIKey of [4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone?
The InChIKey is SBSBAESCRLXTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3OS/c13-11-5-9(8-18-11)12(17)16-3-1-15(2-4-16)10-6-14-7-10/h5,8,10,14H,1-4,6-7H2.
What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone?
[4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone has a molecular weight of 377.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone is sourced from PubChem (CID 79693177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).