N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide

C15H22ClN3O5S — CID 138385665

IUPACN-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)CCc1cc(Cl)no1
InChIInChI=1S/C15H22ClN3O5S/c1-15(2,3)14(21)18-11-8-25(22,23)7-10(11)17-13(20)5-4-9-6-12(16)19-24-9/h6,10-11H,4-5,7-8H2,1-3H3,(H,17,20)(H,18,21)/t10-,11+/m0/s1
InChIKeyGFCNANIBTUOUBP-WDEREUQCSA-N
MW391.88 g/mol
LogP0.70
Rot. Bonds5

About N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide

N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide (PubChem CID 138385665) has the molecular formula C15H22ClN3O5S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide
PubChem CID138385665
Molecular FormulaC15H22ClN3O5S
Molecular Weight391.88 g/mol
Exact Mass391.10
IUPAC NameN-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)CCc1cc(Cl)no1
InChIInChI=1S/C15H22ClN3O5S/c1-15(2,3)14(21)18-11-8-25(22,23)7-10(11)17-13(20)5-4-9-6-12(16)19-24-9/h6,10-11H,4-5,7-8H2,1-3H3,(H,17,20)(H,18,21)/t10-,11+/m0/s1
InChIKeyGFCNANIBTUOUBP-WDEREUQCSA-N
XLogP0.70
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide (CID 138385665) is N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)CCc1cc(Cl)no1.
What is the InChIKey of N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide?
The InChIKey is GFCNANIBTUOUBP-WDEREUQCSA-N. The full InChI is InChI=1S/C15H22ClN3O5S/c1-15(2,3)14(21)18-11-8-25(22,23)7-10(11)17-13(20)5-4-9-6-12(16)19-24-9/h6,10-11H,4-5,7-8H2,1-3H3,(H,17,20)(H,18,21)/t10-,11+/m0/s1.
What are the key properties of N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide?
N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide has a molecular weight of 391.88 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-1,1-dioxothiolan-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 138385665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).