N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide

C13H12FN3O2S — CID 172889059

IUPACN-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(F)(C(=O)NCc2cc(C#N)cs2)C1
InChIInChI=1S/C13H12FN3O2S/c1-2-11(18)17-7-13(14,8-17)12(19)16-5-10-3-9(4-15)6-20-10/h2-3,6H,1,5,7-8H2,(H,16,19)
InChIKeyHODCIGOGPSWZCS-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.97
Rot. Bonds4

About N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide

N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 172889059) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID172889059
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC NameN-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(F)(C(=O)NCc2cc(C#N)cs2)C1
InChIInChI=1S/C13H12FN3O2S/c1-2-11(18)17-7-13(14,8-17)12(19)16-5-10-3-9(4-15)6-20-10/h2-3,6H,1,5,7-8H2,(H,16,19)
InChIKeyHODCIGOGPSWZCS-UHFFFAOYSA-N
XLogP0.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide (CID 172889059) is N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(F)(C(=O)NCc2cc(C#N)cs2)C1.
What is the InChIKey of N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is HODCIGOGPSWZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c1-2-11(18)17-7-13(14,8-17)12(19)16-5-10-3-9(4-15)6-20-10/h2-3,6H,1,5,7-8H2,(H,16,19).
What are the key properties of N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 293.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 172889059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).