1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one

C18H19IN4O2S — CID 118196814

IUPAC1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C(c1cscn1)N1CCN(C2CC(=O)N(c3cccc(I)c3)C2)CC1
InChIInChI=1S/C18H19IN4O2S/c19-13-2-1-3-14(8-13)23-10-15(9-17(23)24)21-4-6-22(7-5-21)18(25)16-11-26-12-20-16/h1-3,8,11-12,15H,4-7,9-10H2
InChIKeyLRQVFFNWVHTBDQ-UHFFFAOYSA-N
MW482.35 g/mol
LogP2.31
Rot. Bonds3

About 1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one

1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 118196814) has the molecular formula C18H19IN4O2S and a molecular weight of 482.35 g/mol. Its IUPAC name is 1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID118196814
Molecular FormulaC18H19IN4O2S
Molecular Weight482.35 g/mol
Exact Mass482.03
IUPAC Name1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C(c1cscn1)N1CCN(C2CC(=O)N(c3cccc(I)c3)C2)CC1
InChIInChI=1S/C18H19IN4O2S/c19-13-2-1-3-14(8-13)23-10-15(9-17(23)24)21-4-6-22(7-5-21)18(25)16-11-26-12-20-16/h1-3,8,11-12,15H,4-7,9-10H2
InChIKeyLRQVFFNWVHTBDQ-UHFFFAOYSA-N
XLogP2.31
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one (CID 118196814) is 1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one is O=C(c1cscn1)N1CCN(C2CC(=O)N(c3cccc(I)c3)C2)CC1.
What is the InChIKey of 1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is LRQVFFNWVHTBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN4O2S/c19-13-2-1-3-14(8-13)23-10-15(9-17(23)24)21-4-6-22(7-5-21)18(25)16-11-26-12-20-16/h1-3,8,11-12,15H,4-7,9-10H2.
What are the key properties of 1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 482.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 118196814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).