[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone

C26H29N3O5S — CID 42779183

IUPAC[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCCC3)cs2)c(OC)c1
InChIInChI=1S/C26H29N3O5S/c1-31-20-7-6-19(23(12-20)32-2)14-28(13-18-5-8-22-24(11-18)34-17-33-22)15-25-27-21(16-35-25)26(30)29-9-3-4-10-29/h5-8,11-12,16H,3-4,9-10,13-15,17H2,1-2H3
InChIKeyOUIFYRAWBOJUSW-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.33
Rot. Bonds9

About [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone

[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42779183) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42779183
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCCC3)cs2)c(OC)c1
InChIInChI=1S/C26H29N3O5S/c1-31-20-7-6-19(23(12-20)32-2)14-28(13-18-5-8-22-24(11-18)34-17-33-22)15-25-27-21(16-35-25)26(30)29-9-3-4-10-29/h5-8,11-12,16H,3-4,9-10,13-15,17H2,1-2H3
InChIKeyOUIFYRAWBOJUSW-UHFFFAOYSA-N
XLogP4.33
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
CID 4128002
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46124830
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 118067523
[2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4057387
1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 158472934
1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1032060
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 42665353
1-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1032148
[2-[[(2,4-dimethoxyphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 3987278
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42779177
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 161264335
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 42777947

Frequently Asked Questions

What is the IUPAC name of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone (CID 42779183) is [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone is COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCCC3)cs2)c(OC)c1.
What is the InChIKey of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OUIFYRAWBOJUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-31-20-7-6-19(23(12-20)32-2)14-28(13-18-5-8-22-24(11-18)34-17-33-22)15-25-27-21(16-35-25)26(30)29-9-3-4-10-29/h5-8,11-12,16H,3-4,9-10,13-15,17H2,1-2H3.
What are the key properties of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 495.60 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42779183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).