N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide

C16H27N3O2S — CID 72864519

IUPACN-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@H]1CN(Cc2c(C)noc2C)C[C@@H]1C(C)C
InChIInChI=1S/C16H27N3O2S/c1-10(2)13-6-19(7-14-11(3)18-21-12(14)4)8-15(13)17-16(20)9-22-5/h10,13,15H,6-9H2,1-5H3,(H,17,20)/t13-,15+/m1/s1
InChIKeySCUHRKBNENHAPL-HIFRSBDPSA-N
MW325.48 g/mol
LogP2.23
Rot. Bonds6

About N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide

N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide (PubChem CID 72864519) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide
PubChem CID72864519
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC NameN-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@H]1CN(Cc2c(C)noc2C)C[C@@H]1C(C)C
InChIInChI=1S/C16H27N3O2S/c1-10(2)13-6-19(7-14-11(3)18-21-12(14)4)8-15(13)17-16(20)9-22-5/h10,13,15H,6-9H2,1-5H3,(H,17,20)/t13-,15+/m1/s1
InChIKeySCUHRKBNENHAPL-HIFRSBDPSA-N
XLogP2.23
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,4-dimethyl-2-oxo-1,3-thiazole-5-carboxamide
CID 46943757
3,5-dimethyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-isoxazolecarboxamide
CID 2225560
[(2S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methanamine
CID 119030852
N-(dicyclopropylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 30699472
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-pyrrolidin-1-ylbutyl)acetamide
CID 45887235
3-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)-1,2-oxazole-4-carboxamide
CID 53515935
N-[2-(dimethylamino)propyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 53518714
N'-{(3S*,4R*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea
CID 72875507
N'-{(3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide
CID 72936150
N-cyclopentyl-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methylpyrrolidine-2-carboxamide
CID 110249133
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-L-alaninamide
CID 75462036
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)acetamide
CID 71789161

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide (CID 72864519) is N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide is CSCC(=O)N[C@H]1CN(Cc2c(C)noc2C)C[C@@H]1C(C)C.
What is the InChIKey of N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The InChIKey is SCUHRKBNENHAPL-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-10(2)13-6-19(7-14-11(3)18-21-12(14)4)8-15(13)17-16(20)9-22-5/h10,13,15H,6-9H2,1-5H3,(H,17,20)/t13-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide has a molecular weight of 325.48 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 72864519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).