tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate

C24H29N5O4S — CID 142793013

IUPACtert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)sc3c2)ccn1
InChIInChI=1S/C24H29N5O4S/c1-24(2,3)33-23(31)29-11-5-6-15(14-29)27-22-28-18-8-7-16(13-20(18)34-22)32-17-9-10-26-19(12-17)21(30)25-4/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,25,30)(H,27,28)/t15-/m1/s1
InChIKeyDBLSYBNYQHAEIM-OAHLLOKOSA-N
MW483.59 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 142793013) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID142793013
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Nametert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)sc3c2)ccn1
InChIInChI=1S/C24H29N5O4S/c1-24(2,3)33-23(31)29-11-5-6-15(14-29)27-22-28-18-8-7-16(13-20(18)34-22)32-17-9-10-26-19(12-17)21(30)25-4/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,25,30)(H,27,28)/t15-/m1/s1
InChIKeyDBLSYBNYQHAEIM-OAHLLOKOSA-N
XLogP4.65
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate (CID 142793013) is tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate is CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)sc3c2)ccn1.
What is the InChIKey of tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is DBLSYBNYQHAEIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-24(2,3)33-23(31)29-11-5-6-15(14-29)27-22-28-18-8-7-16(13-20(18)34-22)32-17-9-10-26-19(12-17)21(30)25-4/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,25,30)(H,27,28)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 142793013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).