(1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine

C21H28N4O3S — CID 42513649

IUPAC(1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCC(C)Cn1c(CN(C)[C@@H](C)c2ccon2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H28N4O3S/c1-16(2)13-25-19(14-24(4)17(3)20-10-11-28-23-20)12-22-21(25)29(26,27)15-18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3/t17-/m0/s1
InChIKeySBWJRUFHGKBIHN-KRWDZBQOSA-N
MW416.55 g/mol
LogP3.69
Rot. Bonds9

About (1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine

(1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (PubChem CID 42513649) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
PubChem CID42513649
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCC(C)Cn1c(CN(C)[C@@H](C)c2ccon2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H28N4O3S/c1-16(2)13-25-19(14-24(4)17(3)20-10-11-28-23-20)12-22-21(25)29(26,27)15-18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3/t17-/m0/s1
InChIKeySBWJRUFHGKBIHN-KRWDZBQOSA-N
XLogP3.69
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 25286051
(2R)-3-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl-methylamino]propane-1,2-diol
CID 42529111
(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 28956353
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 42288875
(1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42196966
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
CID 29026509
(1R)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 26390716
1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine
CID 42454774
(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine
CID 42098539
3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide
CID 83287392
[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol
CID 45250713
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 83287398

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The IUPAC name of (1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (CID 42513649) is (1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The canonical SMILES for (1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is CC(C)Cn1c(CN(C)[C@@H](C)c2ccon2)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The InChIKey is SBWJRUFHGKBIHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-16(2)13-25-19(14-24(4)17(3)20-10-11-28-23-20)12-22-21(25)29(26,27)15-18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3/t17-/m0/s1.
What are the key properties of (1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
(1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine has a molecular weight of 416.55 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is sourced from PubChem (CID 42513649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).