1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one

C30H38N2O3S — CID 159701284

IUPAC1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1csc(CN(Cc2ccc(C(C)(C)C)cc2)Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C30H38N2O3S/c1-21(2)7-6-8-26(33)25-19-36-29(31-25)18-32(16-22-9-12-24(13-10-22)30(3,4)5)17-23-11-14-27-28(15-23)35-20-34-27/h9-15,19,21H,6-8,16-18,20H2,1-5H3
InChIKeyGUCQGQRBKWDDCR-UHFFFAOYSA-N
MW506.71 g/mol
LogP7.38
Rot. Bonds11

About 1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one

1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one (PubChem CID 159701284) has the molecular formula C30H38N2O3S and a molecular weight of 506.71 g/mol. Its IUPAC name is 1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one.

Molecular Properties

Compound Name1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one
PubChem CID159701284
Molecular FormulaC30H38N2O3S
Molecular Weight506.71 g/mol
Exact Mass506.26
IUPAC Name1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1csc(CN(Cc2ccc(C(C)(C)C)cc2)Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C30H38N2O3S/c1-21(2)7-6-8-26(33)25-19-36-29(31-25)18-32(16-22-9-12-24(13-10-22)30(3,4)5)17-23-11-14-27-28(15-23)35-20-34-27/h9-15,19,21H,6-8,16-18,20H2,1-5H3
InChIKeyGUCQGQRBKWDDCR-UHFFFAOYSA-N
XLogP7.38
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 118067559
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 42777947
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one
CID 160529120
2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829541
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4082627
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 42665329
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 91634857
2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032012
[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-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42779165

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one?
The IUPAC name of 1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one (CID 159701284) is 1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one.
What is the SMILES notation for 1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one?
The canonical SMILES for 1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one is CC(C)CCCC(=O)c1csc(CN(Cc2ccc(C(C)(C)C)cc2)Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one?
The InChIKey is GUCQGQRBKWDDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3S/c1-21(2)7-6-8-26(33)25-19-36-29(31-25)18-32(16-22-9-12-24(13-10-22)30(3,4)5)17-23-11-14-27-28(15-23)35-20-34-27/h9-15,19,21H,6-8,16-18,20H2,1-5H3.
What are the key properties of 1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one?
1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one has a molecular weight of 506.71 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one is sourced from PubChem (CID 159701284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).