N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide

C16H23N3O3S — CID 95297523

IUPACN-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)CCC1=O)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H23N3O3S/c1-10(15-18-11(9-23-15)16(2,3)4)17-12(20)7-8-19-13(21)5-6-14(19)22/h9-10H,5-8H2,1-4H3,(H,17,20)/t10-/m0/s1
InChIKeyMGEHLXHEGRGENC-JTQLQIEISA-N
MW337.45 g/mol
LogP2.16
Rot. Bonds5

About N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide

N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 95297523) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID95297523
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)CCC1=O)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H23N3O3S/c1-10(15-18-11(9-23-15)16(2,3)4)17-12(20)7-8-19-13(21)5-6-14(19)22/h9-10H,5-8H2,1-4H3,(H,17,20)/t10-/m0/s1
InChIKeyMGEHLXHEGRGENC-JTQLQIEISA-N
XLogP2.16
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide (CID 95297523) is N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide is C[C@H](NC(=O)CCN1C(=O)CCC1=O)c1nc(C(C)(C)C)cs1.
What is the InChIKey of N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is MGEHLXHEGRGENC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-10(15-18-11(9-23-15)16(2,3)4)17-12(20)7-8-19-13(21)5-6-14(19)22/h9-10H,5-8H2,1-4H3,(H,17,20)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 337.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 95297523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).