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

C19H30N4O3S — CID 42196966

IUPAC(1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCCCCn1c(CN(C)[C@@H](C)c2ccon2)cnc1S(=O)(=O)CC1CCC1
InChIInChI=1S/C19H30N4O3S/c1-4-5-10-23-17(13-22(3)15(2)18-9-11-26-21-18)12-20-19(23)27(24,25)14-16-7-6-8-16/h9,11-12,15-16H,4-8,10,13-14H2,1-3H3/t15-/m0/s1
InChIKeyGNATVSWQBVWJSY-HNNXBMFYSA-N
MW394.54 g/mol
LogP3.44
Rot. Bonds10

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

(1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (PubChem CID 42196966) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is (1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
PubChem CID42196966
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name(1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCCCCn1c(CN(C)[C@@H](C)c2ccon2)cnc1S(=O)(=O)CC1CCC1
InChIInChI=1S/C19H30N4O3S/c1-4-5-10-23-17(13-22(3)15(2)18-9-11-26-21-18)12-20-19(23)27(24,25)14-16-7-6-8-16/h9,11-12,15-16H,4-8,10,13-14H2,1-3H3/t15-/m0/s1
InChIKeyGNATVSWQBVWJSY-HNNXBMFYSA-N
XLogP3.44
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine
CID 45169280
({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)[1-(3-isoxazolyl)ethyl]methylamine
CID 45174153
N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine
CID 45222853
(1S)-N-methyl-1-(1,2-oxazol-3-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]ethanamine
CID 97940668
(1S)-N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42096599
(1R)-N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42096601
({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(3-methyl-5-isoxazolyl)methyl]amine
CID 29149526
1-[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine
CID 42525689
(3-isoxazolylmethyl)methyl{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}amine
CID 45172789
({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)(3-isoxazolylmethyl)methylamine
CID 25283383
(1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 26390714
(1R)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 26390716

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The IUPAC name of (1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (CID 42196966) is (1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The canonical SMILES for (1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is CCCCn1c(CN(C)[C@@H](C)c2ccon2)cnc1S(=O)(=O)CC1CCC1.
What is the InChIKey of (1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The InChIKey is GNATVSWQBVWJSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-4-5-10-23-17(13-22(3)15(2)18-9-11-26-21-18)12-20-19(23)27(24,25)14-16-7-6-8-16/h9,11-12,15-16H,4-8,10,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of (1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
(1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine has a molecular weight of 394.54 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is sourced from PubChem (CID 42196966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).