[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C31H31ClN4O3S — CID 42779165

IUPAC[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1
InChIInChI=1S/C31H31ClN4O3S/c1-22-5-7-23(8-6-22)17-34(18-24-9-10-28-29(15-24)39-21-38-28)19-30-33-27(20-40-30)31(37)36-13-11-35(12-14-36)26-4-2-3-25(32)16-26/h2-10,15-16,20H,11-14,17-19,21H2,1H3
InChIKeyGLTQXMGURBOSCI-UHFFFAOYSA-N
MW575.13 g/mol
LogP6.00
Rot. Bonds8

About [2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 42779165) has the molecular formula C31H31ClN4O3S and a molecular weight of 575.13 g/mol. Its IUPAC name is [2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID42779165
Molecular FormulaC31H31ClN4O3S
Molecular Weight575.13 g/mol
Exact Mass574.18
IUPAC Name[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1
InChIInChI=1S/C31H31ClN4O3S/c1-22-5-7-23(8-6-22)17-34(18-24-9-10-28-29(15-24)39-21-38-28)19-30-33-27(20-40-30)31(37)36-13-11-35(12-14-36)26-4-2-3-25(32)16-26/h2-10,15-16,20H,11-14,17-19,21H2,1H3
InChIKeyGLTQXMGURBOSCI-UHFFFAOYSA-N
XLogP6.00
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.13
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[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-thiazole-4-carboxylic acid
CID 42777947
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
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 3410216
[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
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-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42779177
[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-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42779183
(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032422
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209
1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
CID 4214772

Frequently Asked Questions

What is the IUPAC name of [2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [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) is [2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1.
What is the InChIKey of [2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is GLTQXMGURBOSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3S/c1-22-5-7-23(8-6-22)17-34(18-24-9-10-28-29(15-24)39-21-38-28)19-30-33-27(20-40-30)31(37)36-13-11-35(12-14-36)26-4-2-3-25(32)16-26/h2-10,15-16,20H,11-14,17-19,21H2,1H3.
What are the key properties of [2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 575.13 g/mol, XLogP of 6.00, 8 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-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42779165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).