N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine

C21H26N4O4S — CID 26399431

IUPACN-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine
SMILESCN(Cc1cc(-c2ccccc2)no1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H26N4O4S/c1-24(14-19-11-20(23-29-19)16-7-4-3-5-8-16)13-17-12-22-21(30(2,26)27)25(17)15-18-9-6-10-28-18/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3/t18-/m0/s1
InChIKeyQGNKQZIVOVETQK-SFHVURJKSA-N
MW430.53 g/mol
LogP2.75
Rot. Bonds8

About N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine

N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine (PubChem CID 26399431) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine.

Molecular Properties

Compound NameN-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine
PubChem CID26399431
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine
SMILESCN(Cc1cc(-c2ccccc2)no1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H26N4O4S/c1-24(14-19-11-20(23-29-19)16-7-4-3-5-8-16)13-17-12-22-21(30(2,26)27)25(17)15-18-9-6-10-28-18/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3/t18-/m0/s1
InChIKeyQGNKQZIVOVETQK-SFHVURJKSA-N
XLogP2.75
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-pyridin-2-ylethanamine
CID 28849513
1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine
CID 26409343
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-piperidin-1-ylethanamine
CID 45208091
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-(oxan-4-yl)ethanamine
CID 45236170
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
N-methyl-1-[(2R)-oxan-2-yl]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]methanamine
CID 99613583
N,N,N'-triethyl-N'-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethane-1,2-diamine
CID 29023879
5-(chloromethyl)-2-methylsulfonyl-1-[[(2S)-oxolan-2-yl]methyl]imidazole
CID 94133723
N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine
CID 45221043
N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 42591240
N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine
CID 28634943
N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
CID 42094319

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine?
The IUPAC name of N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine (CID 26399431) is N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine.
What is the SMILES notation for N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine?
The canonical SMILES for N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine is CN(Cc1cc(-c2ccccc2)no1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1.
What is the InChIKey of N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine?
The InChIKey is QGNKQZIVOVETQK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-24(14-19-11-20(23-29-19)16-7-4-3-5-8-16)13-17-12-22-21(30(2,26)27)25(17)15-18-9-6-10-28-18/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine?
N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine has a molecular weight of 430.53 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine is sourced from PubChem (CID 26399431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).