N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide

C16H28N4O3S — CID 72837809

IUPACN-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
SMILESCC(C)[C@H]1CN(Cc2nccn2C)C[C@@H]1NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C16H28N4O3S/c1-12(2)13-9-20(11-15-17-6-7-19(15)3)10-14(13)18-16(21)5-8-24(4,22)23/h6-7,12-14H,5,8-11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyLUIUJNAUJHDJPN-KGLIPLIRSA-N
MW356.49 g/mol
LogP0.43
Rot. Bonds7

About N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide

N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide (PubChem CID 72837809) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
PubChem CID72837809
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC NameN-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
SMILESCC(C)[C@H]1CN(Cc2nccn2C)C[C@@H]1NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C16H28N4O3S/c1-12(2)13-9-20(11-15-17-6-7-19(15)3)10-14(13)18-16(21)5-8-24(4,22)23/h6-7,12-14H,5,8-11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyLUIUJNAUJHDJPN-KGLIPLIRSA-N
XLogP0.43
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methylsulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)cyclopentane-1-carboxamide
CID 72149797
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CID 72890648
N~2~-[(3S,4R)-4-[(Dimethylamino)methyl]-1-(methylsulfonyl)tetrahydro-1H-pyrrol-3-YL]-1-methyl-1H-imidazole-2-carboxamide
CID 91923124
2-(2-methylpropylsulfonyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)acetamide
CID 86772138
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetamide
CID 164638759
(2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide
CID 129477183
(2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide
CID 129477184
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
CID 132345905
2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]propanamide
CID 50958461
N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-2-[(2-pyrrolidin-1-ylethyl)thio]acetamide
CID 118780945
1-(ethylsulfonyl)-N-[3-(1H-imidazol-1-yl)propyl]piperidine-4-carboxamide
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2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide (CID 72837809) is N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide is CC(C)[C@H]1CN(Cc2nccn2C)C[C@@H]1NC(=O)CCS(C)(=O)=O.
What is the InChIKey of N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The InChIKey is LUIUJNAUJHDJPN-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-12(2)13-9-20(11-15-17-6-7-19(15)3)10-14(13)18-16(21)5-8-24(4,22)23/h6-7,12-14H,5,8-11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide has a molecular weight of 356.49 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 72837809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).