tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide

C43H50N10O6S2 — CID 159409549

IUPACtert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCNC4)sc3c2)ccn1
InChIInChI=1S/C24H29N5O4S.C19H21N5O2S/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;1-20-18(25)16-9-14(6-8-22-16)26-13-4-5-15-17(10-13)27-19(24-15)23-12-3-2-7-21-11-12/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,25,30)(H,27,28);4-6,8-10,12,21H,2-3,7,11H2,1H3,(H,20,25)(H,23,24)/t15-;12-/m00/s1
InChIKeyLOKAIRHFVSQPAR-AYKMAULUSA-N
MW867.07 g/mol
LogP7.66
Rot. Bonds10

About tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide

tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (PubChem CID 159409549) has the molecular formula C43H50N10O6S2 and a molecular weight of 867.07 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
PubChem CID159409549
Molecular FormulaC43H50N10O6S2
Molecular Weight867.07 g/mol
Exact Mass866.34
IUPAC Nametert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCNC4)sc3c2)ccn1
InChIInChI=1S/C24H29N5O4S.C19H21N5O2S/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;1-20-18(25)16-9-14(6-8-22-16)26-13-4-5-15-17(10-13)27-19(24-15)23-12-3-2-7-21-11-12/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,25,30)(H,27,28);4-6,8-10,12,21H,2-3,7,11H2,1H3,(H,20,25)(H,23,24)/t15-;12-/m00/s1
InChIKeyLOKAIRHFVSQPAR-AYKMAULUSA-N
XLogP7.66
TPSA193.85 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.07
LogP ≤ 57.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (CID 159409549) is tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCNC4)sc3c2)ccn1.
What is the InChIKey of tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The InChIKey is LOKAIRHFVSQPAR-AYKMAULUSA-N. The full InChI is InChI=1S/C24H29N5O4S.C19H21N5O2S/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;1-20-18(25)16-9-14(6-8-22-16)26-13-4-5-15-17(10-13)27-19(24-15)23-12-3-2-7-21-11-12/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,25,30)(H,27,28);4-6,8-10,12,21H,2-3,7,11H2,1H3,(H,20,25)(H,23,24)/t15-;12-/m00/s1.
What are the key properties of tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide has a molecular weight of 867.07 g/mol, XLogP of 7.66, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate;N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 159409549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).