N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide

C13H23N5O3S — CID 91923124

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1nccn1C
InChIInChI=1S/C13H23N5O3S/c1-16(2)7-10-8-18(22(4,20)21)9-11(10)15-13(19)12-14-5-6-17(12)3/h5-6,10-11H,7-9H2,1-4H3,(H,15,19)/t10-,11-/m1/s1
InChIKeyIULPATJQBWFXOI-GHMZBOCLSA-N
MW329.43 g/mol
LogP-1.03
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 91923124) has the molecular formula C13H23N5O3S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID91923124
Molecular FormulaC13H23N5O3S
Molecular Weight329.43 g/mol
Exact Mass329.15
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1nccn1C
InChIInChI=1S/C13H23N5O3S/c1-16(2)7-10-8-18(22(4,20)21)9-11(10)15-13(19)12-14-5-6-17(12)3/h5-6,10-11H,7-9H2,1-4H3,(H,15,19)/t10-,11-/m1/s1
InChIKeyIULPATJQBWFXOI-GHMZBOCLSA-N
XLogP-1.03
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide (CID 91923124) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1nccn1C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is IULPATJQBWFXOI-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H23N5O3S/c1-16(2)7-10-8-18(22(4,20)21)9-11(10)15-13(19)12-14-5-6-17(12)3/h5-6,10-11H,7-9H2,1-4H3,(H,15,19)/t10-,11-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 329.43 g/mol, XLogP of -1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 91923124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).