methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate

C46H52Cl2N6O4S2 — CID 157373743

IUPACmethyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate
SMILESCCN(Cc1cccc(CC(=O)OC)c1)C1CCN(c2nc3ccc(Cl)cc3s2)CC1.COC(=O)Cc1cccc(CNC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIInChI=1S/C24H28ClN3O2S.C22H24ClN3O2S/c1-3-27(16-18-6-4-5-17(13-18)14-23(29)30-2)20-9-11-28(12-10-20)24-26-21-8-7-19(25)15-22(21)31-24;1-28-21(27)12-15-3-2-4-16(11-15)14-24-18-7-9-26(10-8-18)22-25-19-6-5-17(23)13-20(19)29-22/h4-8,13,15,20H,3,9-12,14,16H2,1-2H3;2-6,11,13,18,24H,7-10,12,14H2,1H3
InChIKeyBKBMYQMEBAHLNW-UHFFFAOYSA-N
MW888.00 g/mol
LogP9.58
Rot. Bonds13

About methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate

methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate (PubChem CID 157373743) has the molecular formula C46H52Cl2N6O4S2 and a molecular weight of 888.00 g/mol. Its IUPAC name is methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate
PubChem CID157373743
Molecular FormulaC46H52Cl2N6O4S2
Molecular Weight888.00 g/mol
Exact Mass886.29
IUPAC Namemethyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate
SMILESCCN(Cc1cccc(CC(=O)OC)c1)C1CCN(c2nc3ccc(Cl)cc3s2)CC1.COC(=O)Cc1cccc(CNC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIInChI=1S/C24H28ClN3O2S.C22H24ClN3O2S/c1-3-27(16-18-6-4-5-17(13-18)14-23(29)30-2)20-9-11-28(12-10-20)24-26-21-8-7-19(25)15-22(21)31-24;1-28-21(27)12-15-3-2-4-16(11-15)14-24-18-7-9-26(10-8-18)22-25-19-6-5-17(23)13-20(19)29-22/h4-8,13,15,20H,3,9-12,14,16H2,1-2H3;2-6,11,13,18,24H,7-10,12,14H2,1H3
InChIKeyBKBMYQMEBAHLNW-UHFFFAOYSA-N
XLogP9.58
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.00
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate with MolForge

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Related Compounds

N-benzyl-1-(6-chloro-1,3-benzothiazol-2-yl)-N-ethylpiperidin-4-amine
CID 174571089
2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid
CID 66658365
2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid
CID 141170355
2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid
CID 69123674
N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207
1-(6-chloro-1,3-benzothiazol-2-yl)-N-(1H-pyrazol-5-ylmethyl)piperidin-4-amine
CID 72903720
1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 4609437
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
1-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxan-3-ylmethyl)piperidin-4-amine
CID 72879104
2-[4-(propylamino)piperidin-1-yl]-1,3-benzothiazol-6-ol
CID 91806718
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 16849457

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate (CID 157373743) is methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate is CCN(Cc1cccc(CC(=O)OC)c1)C1CCN(c2nc3ccc(Cl)cc3s2)CC1.COC(=O)Cc1cccc(CNC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1.
What is the InChIKey of methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate?
The InChIKey is BKBMYQMEBAHLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S.C22H24ClN3O2S/c1-3-27(16-18-6-4-5-17(13-18)14-23(29)30-2)20-9-11-28(12-10-20)24-26-21-8-7-19(25)15-22(21)31-24;1-28-21(27)12-15-3-2-4-16(11-15)14-24-18-7-9-26(10-8-18)22-25-19-6-5-17(23)13-20(19)29-22/h4-8,13,15,20H,3,9-12,14,16H2,1-2H3;2-6,11,13,18,24H,7-10,12,14H2,1H3.
What are the key properties of methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate?
methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate has a molecular weight of 888.00 g/mol, XLogP of 9.58, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate is sourced from PubChem (CID 157373743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).