2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid

C23H26ClN3O2S — CID 66658365

IUPAC2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid
SMILESCC(NCc1cccc(CC(=O)O)c1)C1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C23H26ClN3O2S/c1-15(25-14-17-4-2-3-16(11-17)12-22(28)29)18-7-9-27(10-8-18)23-26-20-6-5-19(24)13-21(20)30-23/h2-6,11,13,15,18,25H,7-10,12,14H2,1H3,(H,28,29)
InChIKeyLUINWTMQTMWMAL-UHFFFAOYSA-N
MW444.00 g/mol
LogP4.97
Rot. Bonds7

About 2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid

2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid (PubChem CID 66658365) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid
PubChem CID66658365
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid
SMILESCC(NCc1cccc(CC(=O)O)c1)C1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C23H26ClN3O2S/c1-15(25-14-17-4-2-3-16(11-17)12-22(28)29)18-7-9-27(10-8-18)23-26-20-6-5-19(24)13-21(20)30-23/h2-6,11,13,15,18,25H,7-10,12,14H2,1H3,(H,28,29)
InChIKeyLUINWTMQTMWMAL-UHFFFAOYSA-N
XLogP4.97
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid (CID 66658365) is 2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid is CC(NCc1cccc(CC(=O)O)c1)C1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid?
The InChIKey is LUINWTMQTMWMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-15(25-14-17-4-2-3-16(11-17)12-22(28)29)18-7-9-27(10-8-18)23-26-20-6-5-19(24)13-21(20)30-23/h2-6,11,13,15,18,25H,7-10,12,14H2,1H3,(H,28,29).
What are the key properties of 2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid?
2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid has a molecular weight of 444.00 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 66658365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).