N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide

C14H26N4O3S — CID 94125453

IUPACN-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN3CCCC[C@H]23)CC1
InChIInChI=1S/C14H26N4O3S/c1-22(20,21)18-10-8-17(9-11-18)14(19)15-12-5-7-16-6-3-2-4-13(12)16/h12-13H,2-11H2,1H3,(H,15,19)/t12-,13-/m1/s1
InChIKeyVBJNFXUSCMLFCK-CHWSQXEVSA-N
MW330.45 g/mol
LogP-0.10
Rot. Bonds2

About N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide

N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide (PubChem CID 94125453) has the molecular formula C14H26N4O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide
PubChem CID94125453
Molecular FormulaC14H26N4O3S
Molecular Weight330.45 g/mol
Exact Mass330.17
IUPAC NameN-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN3CCCC[C@H]23)CC1
InChIInChI=1S/C14H26N4O3S/c1-22(20,21)18-10-8-17(9-11-18)14(19)15-12-5-7-16-6-3-2-4-13(12)16/h12-13H,2-11H2,1H3,(H,15,19)/t12-,13-/m1/s1
InChIKeyVBJNFXUSCMLFCK-CHWSQXEVSA-N
XLogP-0.10
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide (CID 94125453) is N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide is CS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN3CCCC[C@H]23)CC1.
What is the InChIKey of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide?
The InChIKey is VBJNFXUSCMLFCK-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H26N4O3S/c1-22(20,21)18-10-8-17(9-11-18)14(19)15-12-5-7-16-6-3-2-4-13(12)16/h12-13H,2-11H2,1H3,(H,15,19)/t12-,13-/m1/s1.
What are the key properties of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide?
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide has a molecular weight of 330.45 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 94125453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).