2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole

C16H24N4O3S2 — CID 42512832

IUPAC2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
SMILESCCS(=O)(=O)c1ncc(CN2CCC[C@H]2c2nccs2)n1CCOC
InChIInChI=1S/C16H24N4O3S2/c1-3-25(21,22)16-18-11-13(20(16)8-9-23-2)12-19-7-4-5-14(19)15-17-6-10-24-15/h6,10-11,14H,3-5,7-9,12H2,1-2H3/t14-/m0/s1
InChIKeyJMHGMKHOVDBGHZ-AWEZNQCLSA-N
MW384.53 g/mol
LogP2.12
Rot. Bonds8

About 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole

2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole (PubChem CID 42512832) has the molecular formula C16H24N4O3S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
PubChem CID42512832
Molecular FormulaC16H24N4O3S2
Molecular Weight384.53 g/mol
Exact Mass384.13
IUPAC Name2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
SMILESCCS(=O)(=O)c1ncc(CN2CCC[C@H]2c2nccs2)n1CCOC
InChIInChI=1S/C16H24N4O3S2/c1-3-25(21,22)16-18-11-13(20(16)8-9-23-2)12-19-7-4-5-14(19)15-17-6-10-24-15/h6,10-11,14H,3-5,7-9,12H2,1-2H3/t14-/m0/s1
InChIKeyJMHGMKHOVDBGHZ-AWEZNQCLSA-N
XLogP2.12
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-Ethoxyethyl)-4-[[2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 75398024
(1S)-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 124843016
1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 28139650
1-[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 42097167
N-methyl-1-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine
CID 45184137
1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine
CID 45187019
2-(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)-1,3-thiazole
CID 45221489
2-[(2R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole
CID 25286307
2-[(2S)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-2-yl]-1,3-thiazole
CID 25286309
N-methyl-1-[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 25286834
N-methyl-1-[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 25286836
1-[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 26391202

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole (CID 42512832) is 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole is CCS(=O)(=O)c1ncc(CN2CCC[C@H]2c2nccs2)n1CCOC.
What is the InChIKey of 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is JMHGMKHOVDBGHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4O3S2/c1-3-25(21,22)16-18-11-13(20(16)8-9-23-2)12-19-7-4-5-14(19)15-17-6-10-24-15/h6,10-11,14H,3-5,7-9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 384.53 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 42512832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).