[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone

C33H35N3O4S — CID 42779177

IUPAC[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2csc(CN(Cc3ccc(OCc4ccccc4)cc3)Cc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C33H35N3O4S/c1-24-13-15-36(16-14-24)33(37)29-22-41-32(34-29)20-35(19-27-9-12-30-31(17-27)40-23-39-30)18-25-7-10-28(11-8-25)38-21-26-5-3-2-4-6-26/h2-12,17,22,24H,13-16,18-21,23H2,1H3
InChIKeyQUPCVUWBCFIWLY-UHFFFAOYSA-N
MW569.73 g/mol
LogP6.53
Rot. Bonds10

About [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone

[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 42779177) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID42779177
Molecular FormulaC33H35N3O4S
Molecular Weight569.73 g/mol
Exact Mass569.23
IUPAC Name[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2csc(CN(Cc3ccc(OCc4ccccc4)cc3)Cc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C33H35N3O4S/c1-24-13-15-36(16-14-24)33(37)29-22-41-32(34-29)20-35(19-27-9-12-30-31(17-27)40-23-39-30)18-25-7-10-28(11-8-25)38-21-26-5-3-2-4-6-26/h2-12,17,22,24H,13-16,18-21,23H2,1H3
InChIKeyQUPCVUWBCFIWLY-UHFFFAOYSA-N
XLogP6.53
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70692365
BuChE-IN-1
CID 156772174
(2-methylthiazol-4-yl)methyl N-[(1S)-1-[[(1S,2R)-3-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-1-benzyl-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
CID 471506
N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 156771332
1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
CID 25121982
N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 42837362
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 46009274
US10336775, Example 33
CID 118911260
US10336775, Example 42
CID 118911411
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 40388417
N-({2-[(4-Methylphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-N-propyl-2H-1,3-benzodioxole-5-carboxamide
CID 46009353
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)prop-2-en-1-one
CID 49371489

Frequently Asked Questions

What is the IUPAC name of [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 42779177) is [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2csc(CN(Cc3ccc(OCc4ccccc4)cc3)Cc3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is QUPCVUWBCFIWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S/c1-24-13-15-36(16-14-24)33(37)29-22-41-32(34-29)20-35(19-27-9-12-30-31(17-27)40-23-39-30)18-25-7-10-28(11-8-25)38-21-26-5-3-2-4-6-26/h2-12,17,22,24H,13-16,18-21,23H2,1H3.
What are the key properties of [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 569.73 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 42779177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).