(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine

C22H30N4O2S2 — CID 42596188

IUPAC(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine
SMILESCCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2nc(C)sc2C)n1CCc1ccccc1
InChIInChI=1S/C22H30N4O2S2/c1-6-30(27,28)22-23-14-20(26(22)13-12-19-10-8-7-9-11-19)15-25(5)16(2)21-17(3)29-18(4)24-21/h7-11,14,16H,6,12-13,15H2,1-5H3/t16-/m1/s1
InChIKeyIYWOUKLQRJMQTC-MRXNPFEDSA-N
MW446.64 g/mol
LogP4.19
Rot. Bonds9

About (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine

(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine (PubChem CID 42596188) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine
PubChem CID42596188
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine
SMILESCCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2nc(C)sc2C)n1CCc1ccccc1
InChIInChI=1S/C22H30N4O2S2/c1-6-30(27,28)22-23-14-20(26(22)13-12-19-10-8-7-9-11-19)15-25(5)16(2)21-17(3)29-18(4)24-21/h7-11,14,16H,6,12-13,15H2,1-5H3/t16-/m1/s1
InChIKeyIYWOUKLQRJMQTC-MRXNPFEDSA-N
XLogP4.19
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine with MolForge

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Related Compounds

N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 45244584
N-ethyl-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-2-methylprop-2-en-1-amine
CID 42518145
N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
CID 45198220
2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl-methylamino]-1-phenylethanol
CID 45223103
1-(3-benzyl-2-ethylsulfonylimidazol-4-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 56707479
(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(6-methoxy-3-pyridinyl)methyl]-N-methylethanamine
CID 99932010
(1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42513649
N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 45245542
N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine
CID 42452914
N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine
CID 42510853
N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
CID 29023100
2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
CID 25286200

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine?
The IUPAC name of (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine (CID 42596188) is (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine.
What is the SMILES notation for (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine?
The canonical SMILES for (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine is CCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2nc(C)sc2C)n1CCc1ccccc1.
What is the InChIKey of (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine?
The InChIKey is IYWOUKLQRJMQTC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-6-30(27,28)22-23-14-20(26(22)13-12-19-10-8-7-9-11-19)15-25(5)16(2)21-17(3)29-18(4)24-21/h7-11,14,16H,6,12-13,15H2,1-5H3/t16-/m1/s1.
What are the key properties of (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine?
(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine has a molecular weight of 446.64 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 42596188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).