N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide

C15H26N4O3S — CID 133135547

IUPACN-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
SMILESCCC[C@@H]1CN(Cc2cnc[nH]2)C[C@H]1NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C15H26N4O3S/c1-3-4-12-8-19(9-13-7-16-11-17-13)10-14(12)18-15(20)5-6-23(2,21)22/h7,11-12,14H,3-6,8-10H2,1-2H3,(H,16,17)(H,18,20)/t12-,14-/m1/s1
InChIKeyBYYFJBBMBDDDSS-TZMCWYRMSA-N
MW342.47 g/mol
LogP0.56
Rot. Bonds8

About N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide

N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide (PubChem CID 133135547) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
PubChem CID133135547
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC NameN-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
SMILESCCC[C@@H]1CN(Cc2cnc[nH]2)C[C@H]1NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C15H26N4O3S/c1-3-4-12-8-19(9-13-7-16-11-17-13)10-14(12)18-15(20)5-6-23(2,21)22/h7,11-12,14H,3-6,8-10H2,1-2H3,(H,16,17)(H,18,20)/t12-,14-/m1/s1
InChIKeyBYYFJBBMBDDDSS-TZMCWYRMSA-N
XLogP0.56
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 86283433
N-[(3R,4S)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 72889125
N-[(3S,4R)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]-2-pyridin-3-ylacetamide
CID 133114350
2-(5-methylpyrazol-1-yl)-N-[(3S,4R)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]acetamide
CID 133117836
2-methylsulfanyl-N-[(3S,4R)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 133130373
1-ethyl-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
CID 154899016
1-methyl-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrazole-3-carboxamide;hydrochloride
CID 154897477
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 154897661
2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 154898440
N-[1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 156603804
N-[(3S,4R)-1-benzyl-4-propylpyrrolidin-3-yl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
CID 133120470
N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 72839443

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide (CID 133135547) is N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide is CCC[C@@H]1CN(Cc2cnc[nH]2)C[C@H]1NC(=O)CCS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The InChIKey is BYYFJBBMBDDDSS-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-3-4-12-8-19(9-13-7-16-11-17-13)10-14(12)18-15(20)5-6-23(2,21)22/h7,11-12,14H,3-6,8-10H2,1-2H3,(H,16,17)(H,18,20)/t12-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide has a molecular weight of 342.47 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1H-imidazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 133135547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).