tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

C36H39F3N6O6S — CID 25151130

IUPACtert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4cc(OC5CCN(C(=O)OC(C)(C)C)CC5)cc(C(F)(F)F)c4)ccc3C)cc2s1
InChIInChI=1S/C36H39F3N6O6S/c1-6-40-32(48)44-33-43-27-10-8-21(17-29(27)52-33)30(46)42-28-19-24(9-7-20(28)2)41-31(47)22-15-23(36(37,38)39)18-26(16-22)50-25-11-13-45(14-12-25)34(49)51-35(3,4)5/h7-10,15-19,25H,6,11-14H2,1-5H3,(H,41,47)(H,42,46)(H2,40,43,44,48)
InChIKeyMBJBDRFRFHOEAD-UHFFFAOYSA-N
MW740.81 g/mol
LogP8.05
Rot. Bonds8

About tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 25151130) has the molecular formula C36H39F3N6O6S and a molecular weight of 740.81 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
PubChem CID25151130
Molecular FormulaC36H39F3N6O6S
Molecular Weight740.81 g/mol
Exact Mass740.26
IUPAC Nametert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4cc(OC5CCN(C(=O)OC(C)(C)C)CC5)cc(C(F)(F)F)c4)ccc3C)cc2s1
InChIInChI=1S/C36H39F3N6O6S/c1-6-40-32(48)44-33-43-27-10-8-21(17-29(27)52-33)30(46)42-28-19-24(9-7-20(28)2)41-31(47)22-15-23(36(37,38)39)18-26(16-22)50-25-11-13-45(14-12-25)34(49)51-35(3,4)5/h7-10,15-19,25H,6,11-14H2,1-5H3,(H,41,47)(H,42,46)(H2,40,43,44,48)
InChIKeyMBJBDRFRFHOEAD-UHFFFAOYSA-N
XLogP8.05
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 25151131
phenyl N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 44453916
2-(ethylcarbamoylamino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide
CID 44454006
N-[(2-ethoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011389
N-{3-[4-(4-Methoxyphenyl)piperazin-1-YL]propyl}-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011623
Ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390335
Ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390368
US9701664, Example 91
CID 117996706
US9701664, Example 115
CID 117996826
3-((6-(2,4-Difluoro-3-methoxybenzamido)benzo[d]thiazol-2-yl)carbamoyl) piperidine-1-carboxylate
CID 172994291
N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide
CID 117090268
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide
CID 117090932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (CID 25151130) is tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is CCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4cc(OC5CCN(C(=O)OC(C)(C)C)CC5)cc(C(F)(F)F)c4)ccc3C)cc2s1.
What is the InChIKey of tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is MBJBDRFRFHOEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O6S/c1-6-40-32(48)44-33-43-27-10-8-21(17-29(27)52-33)30(46)42-28-19-24(9-7-20(28)2)41-31(47)22-15-23(36(37,38)39)18-26(16-22)50-25-11-13-45(14-12-25)34(49)51-35(3,4)5/h7-10,15-19,25H,6,11-14H2,1-5H3,(H,41,47)(H,42,46)(H2,40,43,44,48).
What are the key properties of tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 740.81 g/mol, XLogP of 8.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[3-[[2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carbonyl]amino]-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 25151130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).