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

C20H32N4O4S — CID 26390714

IUPAC(1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCOCCn1c(CN(C)[C@@H](C)c2ccon2)cnc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C20H32N4O4S/c1-16(19-9-11-28-22-19)23(2)14-18-13-21-20(24(18)10-12-27-3)29(25,26)15-17-7-5-4-6-8-17/h9,11,13,16-17H,4-8,10,12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyMXYNTWQFZJYUTO-INIZCTEOSA-N
MW424.57 g/mol
LogP3.06
Rot. Bonds10

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

(1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (PubChem CID 26390714) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is (1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
PubChem CID26390714
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name(1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCOCCn1c(CN(C)[C@@H](C)c2ccon2)cnc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C20H32N4O4S/c1-16(19-9-11-28-22-19)23(2)14-18-13-21-20(24(18)10-12-27-3)29(25,26)15-17-7-5-4-6-8-17/h9,11,13,16-17H,4-8,10,12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyMXYNTWQFZJYUTO-INIZCTEOSA-N
XLogP3.06
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The IUPAC name of (1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (CID 26390714) is (1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The canonical SMILES for (1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is COCCn1c(CN(C)[C@@H](C)c2ccon2)cnc1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of (1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The InChIKey is MXYNTWQFZJYUTO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-16(19-9-11-28-22-19)23(2)14-18-13-21-20(24(18)10-12-27-3)29(25,26)15-17-7-5-4-6-8-17/h9,11,13,16-17H,4-8,10,12,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of (1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
(1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine has a molecular weight of 424.57 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is sourced from PubChem (CID 26390714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).