N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide

C18H36N4O3S — CID 91923122

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide
SMILESCC(C)N1CCC(CC(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)CC1
InChIInChI=1S/C18H36N4O3S/c1-14(2)21-8-6-15(7-9-21)10-18(23)19-17-13-22(26(5,24)25)12-16(17)11-20(3)4/h14-17H,6-13H2,1-5H3,(H,19,23)/t16-,17-/m1/s1
InChIKeyNTIXPHOSXLRJCB-IAGOWNOFSA-N
MW388.58 g/mol
LogP0.43
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide (PubChem CID 91923122) has the molecular formula C18H36N4O3S and a molecular weight of 388.58 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide
PubChem CID91923122
Molecular FormulaC18H36N4O3S
Molecular Weight388.58 g/mol
Exact Mass388.25
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide
SMILESCC(C)N1CCC(CC(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)CC1
InChIInChI=1S/C18H36N4O3S/c1-14(2)21-8-6-15(7-9-21)10-18(23)19-17-13-22(26(5,24)25)12-16(17)11-20(3)4/h14-17H,6-13H2,1-5H3,(H,19,23)/t16-,17-/m1/s1
InChIKeyNTIXPHOSXLRJCB-IAGOWNOFSA-N
XLogP0.43
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide (CID 91923122) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide is CC(C)N1CCC(CC(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)CC1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide?
The InChIKey is NTIXPHOSXLRJCB-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H36N4O3S/c1-14(2)21-8-6-15(7-9-21)10-18(23)19-17-13-22(26(5,24)25)12-16(17)11-20(3)4/h14-17H,6-13H2,1-5H3,(H,19,23)/t16-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide has a molecular weight of 388.58 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide is sourced from PubChem (CID 91923122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).