ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate

C26H32ClN3O4S — CID 86612185

IUPACethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC3CCN(Cc4cc(OCC)c(Cl)c(OCC)c4)CC3)sc2c1
InChIInChI=1S/C26H32ClN3O4S/c1-4-32-21-13-17(14-22(24(21)27)33-5-2)16-30-11-9-19(10-12-30)28-26-29-20-8-7-18(15-23(20)35-26)25(31)34-6-3/h7-8,13-15,19H,4-6,9-12,16H2,1-3H3,(H,28,29)
InChIKeyJZRBGBSUINEHOE-UHFFFAOYSA-N
MW518.08 g/mol
LogP6.00
Rot. Bonds10

About ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 86612185) has the molecular formula C26H32ClN3O4S and a molecular weight of 518.08 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID86612185
Molecular FormulaC26H32ClN3O4S
Molecular Weight518.08 g/mol
Exact Mass517.18
IUPAC Nameethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC3CCN(Cc4cc(OCC)c(Cl)c(OCC)c4)CC3)sc2c1
InChIInChI=1S/C26H32ClN3O4S/c1-4-32-21-13-17(14-22(24(21)27)33-5-2)16-30-11-9-19(10-12-30)28-26-29-20-8-7-18(15-23(20)35-26)25(31)34-6-3/h7-8,13-15,19H,4-6,9-12,16H2,1-3H3,(H,28,29)
InChIKeyJZRBGBSUINEHOE-UHFFFAOYSA-N
XLogP6.00
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate
CID 87201767
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612184
methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 138048072
propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744
2-[(1-benzylpiperidin-4-yl)amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 117084306
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
CID 24740748
4-[[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenol
CID 87543148
2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate
CID 82549738
ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate
CID 164875141
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401024
ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate
CID 22557934

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate (CID 86612185) is ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC3CCN(Cc4cc(OCC)c(Cl)c(OCC)c4)CC3)sc2c1.
What is the InChIKey of ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is JZRBGBSUINEHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4S/c1-4-32-21-13-17(14-22(24(21)27)33-5-2)16-30-11-9-19(10-12-30)28-26-29-20-8-7-18(15-23(20)35-26)25(31)34-6-3/h7-8,13-15,19H,4-6,9-12,16H2,1-3H3,(H,28,29).
What are the key properties of ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 518.08 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 86612185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).