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

C16H23N3O3S2 — CID 42530390

IUPACN-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine
SMILESCN(Cc1ccsc1)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1
InChIInChI=1S/C16H23N3O3S2/c1-18(9-13-5-7-23-12-13)10-14-8-17-16(24(2,20)21)19(14)11-15-4-3-6-22-15/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3/t15-/m1/s1
InChIKeyXKYVHDLBNNWJIU-OAHLLOKOSA-N
MW369.51 g/mol
LogP2.16
Rot. Bonds7

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

N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine (PubChem CID 42530390) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine
PubChem CID42530390
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC NameN-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine
SMILESCN(Cc1ccsc1)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1
InChIInChI=1S/C16H23N3O3S2/c1-18(9-13-5-7-23-12-13)10-14-8-17-16(24(2,20)21)19(14)11-15-4-3-6-22-15/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3/t15-/m1/s1
InChIKeyXKYVHDLBNNWJIU-OAHLLOKOSA-N
XLogP2.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
The IUPAC name of N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine (CID 42530390) is N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine.
What is the SMILES notation for N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
The canonical SMILES for N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine is CN(Cc1ccsc1)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1.
What is the InChIKey of N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
The InChIKey is XKYVHDLBNNWJIU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-18(9-13-5-7-23-12-13)10-14-8-17-16(24(2,20)21)19(14)11-15-4-3-6-22-15/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3/t15-/m1/s1.
What are the key properties of N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine has a molecular weight of 369.51 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 42530390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).