(3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine

C16H23N3O3S2 — CID 72852899

IUPAC(3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(S(=O)(=O)c2ccc(-c3c(C)noc3C)s2)C[C@@H]1N
InChIInChI=1S/C16H23N3O3S2/c1-4-5-12-8-19(9-13(12)17)24(20,21)15-7-6-14(23-15)16-10(2)18-22-11(16)3/h6-7,12-13H,4-5,8-9,17H2,1-3H3/t12-,13-/m0/s1
InChIKeyIVTALTIUGLMJIS-STQMWFEESA-N
MW369.51 g/mol
LogP2.77
Rot. Bonds5

About (3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine

(3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine (PubChem CID 72852899) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine
PubChem CID72852899
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name(3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(S(=O)(=O)c2ccc(-c3c(C)noc3C)s2)C[C@@H]1N
InChIInChI=1S/C16H23N3O3S2/c1-4-5-12-8-19(9-13(12)17)24(20,21)15-7-6-14(23-15)16-10(2)18-22-11(16)3/h6-7,12-13H,4-5,8-9,17H2,1-3H3/t12-,13-/m0/s1
InChIKeyIVTALTIUGLMJIS-STQMWFEESA-N
XLogP2.77
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine (CID 72852899) is (3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine is CCC[C@H]1CN(S(=O)(=O)c2ccc(-c3c(C)noc3C)s2)C[C@@H]1N.
What is the InChIKey of (3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine?
The InChIKey is IVTALTIUGLMJIS-STQMWFEESA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-4-5-12-8-19(9-13(12)17)24(20,21)15-7-6-14(23-15)16-10(2)18-22-11(16)3/h6-7,12-13H,4-5,8-9,17H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine?
(3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine has a molecular weight of 369.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine is sourced from PubChem (CID 72852899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).