(4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol

C20H25N3O2S — CID 95718212

IUPAC(4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol
SMILESCc1ccc(-c2nc3sccn3c2CN2CCC[C@@](O)(CO)CC2)cc1
InChIInChI=1S/C20H25N3O2S/c1-15-3-5-16(6-4-15)18-17(23-11-12-26-19(23)21-18)13-22-9-2-7-20(25,14-24)8-10-22/h3-6,11-12,24-25H,2,7-10,13-14H2,1H3/t20-/m0/s1
InChIKeyGKJCYWADUFAZQT-FQEVSTJZSA-N
MW371.51 g/mol
LogP3.08
Rot. Bonds4

About (4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol

(4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol (PubChem CID 95718212) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol
PubChem CID95718212
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol
SMILESCc1ccc(-c2nc3sccn3c2CN2CCC[C@@](O)(CO)CC2)cc1
InChIInChI=1S/C20H25N3O2S/c1-15-3-5-16(6-4-15)18-17(23-11-12-26-19(23)21-18)13-22-9-2-7-20(25,14-24)8-10-22/h3-6,11-12,24-25H,2,7-10,13-14H2,1H3/t20-/m0/s1
InChIKeyGKJCYWADUFAZQT-FQEVSTJZSA-N
XLogP3.08
TPSA61.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42811168
6-(4-methylphenyl)-5-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 132581539
6-(4-methoxyphenyl)-5-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole;oxalic acid
CID 45156225
ethyl 1-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 24593743
6-phenyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 24594004
N,N-diethyl-1-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidine-4-carboxamide
CID 3481631
ethyl (3S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]piperidine-3-carboxylate
CID 31405483
(3R,5S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]piperidine-3,4,5-triol
CID 166256198
(3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120646
1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-N-ethylpiperidine-4-carboxamide
CID 86931065
(2-fluorophenyl)-[4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 24674451
CID 89392602
CID 89392602

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol?
The IUPAC name of (4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol (CID 95718212) is (4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol.
What is the SMILES notation for (4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol?
The canonical SMILES for (4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol is Cc1ccc(-c2nc3sccn3c2CN2CCC[C@@](O)(CO)CC2)cc1.
What is the InChIKey of (4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol?
The InChIKey is GKJCYWADUFAZQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-15-3-5-16(6-4-15)18-17(23-11-12-26-19(23)21-18)13-22-9-2-7-20(25,14-24)8-10-22/h3-6,11-12,24-25H,2,7-10,13-14H2,1H3/t20-/m0/s1.
What are the key properties of (4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol?
(4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol has a molecular weight of 371.51 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hydroxymethyl)-1-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]azepan-4-ol is sourced from PubChem (CID 95718212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).