N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine

C18H27N3O3S2 — CID 42529416

IUPACN-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine
SMILESCCCS(=O)(=O)c1ncc(CN(C)Cc2ccsc2)n1C[C@H]1CCCO1
InChIInChI=1S/C18H27N3O3S2/c1-3-9-26(22,23)18-19-10-16(21(18)13-17-5-4-7-24-17)12-20(2)11-15-6-8-25-14-15/h6,8,10,14,17H,3-5,7,9,11-13H2,1-2H3/t17-/m1/s1
InChIKeyKVVPITSZOWCTSO-QGZVFWFLSA-N
MW397.57 g/mol
LogP2.94
Rot. Bonds9

About N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine

N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine (PubChem CID 42529416) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine
PubChem CID42529416
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC NameN-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine
SMILESCCCS(=O)(=O)c1ncc(CN(C)Cc2ccsc2)n1C[C@H]1CCCO1
InChIInChI=1S/C18H27N3O3S2/c1-3-9-26(22,23)18-19-10-16(21(18)13-17-5-4-7-24-17)12-20(2)11-15-6-8-25-14-15/h6,8,10,14,17H,3-5,7,9,11-13H2,1-2H3/t17-/m1/s1
InChIKeyKVVPITSZOWCTSO-QGZVFWFLSA-N
XLogP2.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
The IUPAC name of N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine (CID 42529416) is N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine.
What is the SMILES notation for N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
The canonical SMILES for N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine is CCCS(=O)(=O)c1ncc(CN(C)Cc2ccsc2)n1C[C@H]1CCCO1.
What is the InChIKey of N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
The InChIKey is KVVPITSZOWCTSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c1-3-9-26(22,23)18-19-10-16(21(18)13-17-5-4-7-24-17)12-20(2)11-15-6-8-25-14-15/h6,8,10,14,17H,3-5,7,9,11-13H2,1-2H3/t17-/m1/s1.
What are the key properties of N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine has a molecular weight of 397.57 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 42529416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).