[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone

C29H35N3O2S — CID 42168586

IUPAC[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1
InChIInChI=1S/C29H35N3O2S/c33-29(28-18-30-22-35-28)32-13-5-9-26(20-32)21-34-27-10-4-8-25(17-27)19-31-14-11-24(12-15-31)16-23-6-2-1-3-7-23/h1-4,6-8,10,17-18,22,24,26H,5,9,11-16,19-21H2/t26-/m1/s1
InChIKeyLVNATIXPXCYLCL-AREMUKBSSA-N
MW489.69 g/mol
LogP5.53
Rot. Bonds8

About [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone

[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 42168586) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID42168586
Molecular FormulaC29H35N3O2S
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC Name[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1
InChIInChI=1S/C29H35N3O2S/c33-29(28-18-30-22-35-28)32-13-5-9-26(20-32)21-34-27-10-4-8-25(17-27)19-31-14-11-24(12-15-31)16-23-6-2-1-3-7-23/h1-4,6-8,10,17-18,22,24,26H,5,9,11-16,19-21H2/t26-/m1/s1
InChIKeyLVNATIXPXCYLCL-AREMUKBSSA-N
XLogP5.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(furan-2-yl)methanone
CID 42500399
1-[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 42165123
1-[3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 45191679
[(3S)-3-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 29152498
[(3R)-3-(quinolin-5-ylmethyl)piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 125024184
(4-benzylpiperidin-1-yl)-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 40640492
[(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 125158524
[(3R)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 125158523
[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 45226739
[(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 26336635
[3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 45232756
oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 163328359

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone (CID 42168586) is [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone is O=C(c1cncs1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1.
What is the InChIKey of [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is LVNATIXPXCYLCL-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35N3O2S/c33-29(28-18-30-22-35-28)32-13-5-9-26(20-32)21-34-27-10-4-8-25(17-27)19-31-14-11-24(12-15-31)16-23-6-2-1-3-7-23/h1-4,6-8,10,17-18,22,24,26H,5,9,11-16,19-21H2/t26-/m1/s1.
What are the key properties of [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?
[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 489.69 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 42168586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).