tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate

C32H42N4O3S — CID 138620420

IUPACtert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate
SMILESCCCc1cn(CCCc2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2)c(-c2cc3sccc3n2C)n1
InChIInChI=1S/C32H42N4O3S/c1-6-9-24-22-36(30(33-24)28-21-29-27(34(28)5)15-19-40-29)16-8-11-23-10-7-12-26(20-23)38-25-13-17-35(18-14-25)31(37)39-32(2,3)4/h7,10,12,15,19-22,25H,6,8-9,11,13-14,16-18H2,1-5H3
InChIKeyXTZQHPVINOXDDX-UHFFFAOYSA-N
MW562.78 g/mol
LogP7.47
Rot. Bonds9

About tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate (PubChem CID 138620420) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate
PubChem CID138620420
Molecular FormulaC32H42N4O3S
Molecular Weight562.78 g/mol
Exact Mass562.30
IUPAC Nametert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate
SMILESCCCc1cn(CCCc2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2)c(-c2cc3sccc3n2C)n1
InChIInChI=1S/C32H42N4O3S/c1-6-9-24-22-36(30(33-24)28-21-29-27(34(28)5)15-19-40-29)16-8-11-23-10-7-12-26(20-23)38-25-13-17-35(18-14-25)31(37)39-32(2,3)4/h7,10,12,15,19-22,25H,6,8-9,11,13-14,16-18H2,1-5H3
InChIKeyXTZQHPVINOXDDX-UHFFFAOYSA-N
XLogP7.47
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate
CID 155133739
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate
CID 118931247
5-[4-ethyl-1-[3-(4-methoxyphenyl)propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 138654585
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate
CID 69306076
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate
CID 22100861
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 3-[[4-[[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 118913681
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate (CID 138620420) is tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate is CCCc1cn(CCCc2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2)c(-c2cc3sccc3n2C)n1.
What is the InChIKey of tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is XTZQHPVINOXDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3S/c1-6-9-24-22-36(30(33-24)28-21-29-27(34(28)5)15-19-40-29)16-8-11-23-10-7-12-26(20-23)38-25-13-17-35(18-14-25)31(37)39-32(2,3)4/h7,10,12,15,19-22,25H,6,8-9,11,13-14,16-18H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 562.78 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 138620420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).