(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine

C18H30N4O4S — CID 28956353

IUPAC(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCOCCn1c(CN(C)[C@H](C)c2ccon2)cnc1S(=O)(=O)CCC(C)C
InChIInChI=1S/C18H30N4O4S/c1-14(2)7-11-27(23,24)18-19-12-16(22(18)8-10-25-5)13-21(4)15(3)17-6-9-26-20-17/h6,9,12,14-15H,7-8,10-11,13H2,1-5H3/t15-/m1/s1
InChIKeyDTWFGJNPNKNUOR-OAHLLOKOSA-N
MW398.53 g/mol
LogP2.53
Rot. Bonds11

About (1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine

(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (PubChem CID 28956353) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is (1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
PubChem CID28956353
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCOCCn1c(CN(C)[C@H](C)c2ccon2)cnc1S(=O)(=O)CCC(C)C
InChIInChI=1S/C18H30N4O4S/c1-14(2)7-11-27(23,24)18-19-12-16(22(18)8-10-25-5)13-21(4)15(3)17-6-9-26-20-17/h6,9,12,14-15H,7-8,10-11,13H2,1-5H3/t15-/m1/s1
InChIKeyDTWFGJNPNKNUOR-OAHLLOKOSA-N
XLogP2.53
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The IUPAC name of (1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (CID 28956353) is (1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.
What is the SMILES notation for (1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The canonical SMILES for (1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is COCCn1c(CN(C)[C@H](C)c2ccon2)cnc1S(=O)(=O)CCC(C)C.
What is the InChIKey of (1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The InChIKey is DTWFGJNPNKNUOR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-14(2)7-11-27(23,24)18-19-12-16(22(18)8-10-25-5)13-21(4)15(3)17-6-9-26-20-17/h6,9,12,14-15H,7-8,10-11,13H2,1-5H3/t15-/m1/s1.
What are the key properties of (1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine has a molecular weight of 398.53 g/mol, XLogP of 2.53, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is sourced from PubChem (CID 28956353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).