tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate

C26H26F3N3O3S — CID 164599619

IUPACtert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(C(=O)Nc3nc4ccccc4s3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H26F3N3O3S/c1-25(2,3)35-24(34)32-12-10-16(11-13-32)14-17-8-9-18(19(15-17)26(27,28)29)22(33)31-23-30-20-6-4-5-7-21(20)36-23/h4-9,14-15H,10-13H2,1-3H3,(H,30,31,33)
InChIKeyYZLPNNIPJHPEKV-UHFFFAOYSA-N
MW517.57 g/mol
LogP6.98
Rot. Bonds3

About tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 164599619) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate
PubChem CID164599619
Molecular FormulaC26H26F3N3O3S
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC Nametert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(C(=O)Nc3nc4ccccc4s3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H26F3N3O3S/c1-25(2,3)35-24(34)32-12-10-16(11-13-32)14-17-8-9-18(19(15-17)26(27,28)29)22(33)31-23-30-20-6-4-5-7-21(20)36-23/h4-9,14-15H,10-13H2,1-3H3,(H,30,31,33)
InChIKeyYZLPNNIPJHPEKV-UHFFFAOYSA-N
XLogP6.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate (CID 164599619) is tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2ccc(C(=O)Nc3nc4ccccc4s3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is YZLPNNIPJHPEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3S/c1-25(2,3)35-24(34)32-12-10-16(11-13-32)14-17-8-9-18(19(15-17)26(27,28)29)22(33)31-23-30-20-6-4-5-7-21(20)36-23/h4-9,14-15H,10-13H2,1-3H3,(H,30,31,33).
What are the key properties of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 517.57 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 164599619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).