1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one

C16H22N4OS — CID 126466608

IUPAC1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
SMILESC=CCNCCC1CCC(=O)N1Cc1cn2c(C)csc2n1
InChIInChI=1S/C16H22N4OS/c1-3-7-17-8-6-14-4-5-15(21)20(14)10-13-9-19-12(2)11-22-16(19)18-13/h3,9,11,14,17H,1,4-8,10H2,2H3
InChIKeyULWADITVGOUIHZ-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.36
Rot. Bonds7

About 1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one

1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one (PubChem CID 126466608) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
PubChem CID126466608
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
SMILESC=CCNCCC1CCC(=O)N1Cc1cn2c(C)csc2n1
InChIInChI=1S/C16H22N4OS/c1-3-7-17-8-6-14-4-5-15(21)20(14)10-13-9-19-12(2)11-22-16(19)18-13/h3,9,11,14,17H,1,4-8,10H2,2H3
InChIKeyULWADITVGOUIHZ-UHFFFAOYSA-N
XLogP2.36
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one (CID 126466608) is 1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one is C=CCNCCC1CCC(=O)N1Cc1cn2c(C)csc2n1.
What is the InChIKey of 1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
The InChIKey is ULWADITVGOUIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-3-7-17-8-6-14-4-5-15(21)20(14)10-13-9-19-12(2)11-22-16(19)18-13/h3,9,11,14,17H,1,4-8,10H2,2H3.
What are the key properties of 1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one has a molecular weight of 318.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 126466608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).