N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

C16H24N4O4S — CID 72881104

IUPACN-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
SMILESCCCSCC(=O)N1C[C@@H](NC(=O)c2ccno2)C[C@H]1C(=O)NCC
InChIInChI=1S/C16H24N4O4S/c1-3-7-25-10-14(21)20-9-11(8-12(20)15(22)17-4-2)19-16(23)13-5-6-18-24-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,17,22)(H,19,23)/t11-,12-/m0/s1
InChIKeyRBPUBFDEHZWERV-RYUDHWBXSA-N
MW368.46 g/mol
LogP0.65
Rot. Bonds8

About N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 72881104) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID72881104
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
SMILESCCCSCC(=O)N1C[C@@H](NC(=O)c2ccno2)C[C@H]1C(=O)NCC
InChIInChI=1S/C16H24N4O4S/c1-3-7-25-10-14(21)20-9-11(8-12(20)15(22)17-4-2)19-16(23)13-5-6-18-24-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,17,22)(H,19,23)/t11-,12-/m0/s1
InChIKeyRBPUBFDEHZWERV-RYUDHWBXSA-N
XLogP0.65
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide (CID 72881104) is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide is CCCSCC(=O)N1C[C@@H](NC(=O)c2ccno2)C[C@H]1C(=O)NCC.
What is the InChIKey of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is RBPUBFDEHZWERV-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-3-7-25-10-14(21)20-9-11(8-12(20)15(22)17-4-2)19-16(23)13-5-6-18-24-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,17,22)(H,19,23)/t11-,12-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide?
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 72881104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).