N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide

C17H21FN2O3S — CID 3227527

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
SMILESCC(C)(C)NC(=O)CN(C(=O)C1CSC(=O)C1)c1ccccc1F
InChIInChI=1S/C17H21FN2O3S/c1-17(2,3)19-14(21)9-20(13-7-5-4-6-12(13)18)16(23)11-8-15(22)24-10-11/h4-7,11H,8-10H2,1-3H3,(H,19,21)
InChIKeyMSZSHLPEZZBYMI-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.35
Rot. Bonds4

About N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide (PubChem CID 3227527) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
PubChem CID3227527
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
SMILESCC(C)(C)NC(=O)CN(C(=O)C1CSC(=O)C1)c1ccccc1F
InChIInChI=1S/C17H21FN2O3S/c1-17(2,3)19-14(21)9-20(13-7-5-4-6-12(13)18)16(23)11-8-15(22)24-10-11/h4-7,11H,8-10H2,1-3H3,(H,19,21)
InChIKeyMSZSHLPEZZBYMI-UHFFFAOYSA-N
XLogP2.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide (CID 3227527) is N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide is CC(C)(C)NC(=O)CN(C(=O)C1CSC(=O)C1)c1ccccc1F.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
The InChIKey is MSZSHLPEZZBYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c1-17(2,3)19-14(21)9-20(13-7-5-4-6-12(13)18)16(23)11-8-15(22)24-10-11/h4-7,11H,8-10H2,1-3H3,(H,19,21).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 3227527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).