tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate

C31H30F3N3O3S — CID 140827211

IUPACtert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C31H30F3N3O3S/c1-30(2,3)40-29(39)35-18-26-36-25-17-22(16-24(27(25)41-26)20-8-10-23(32)11-9-20)19-4-6-21(7-5-19)28(38)37-14-12-31(33,34)13-15-37/h4-11,16-17H,12-15,18H2,1-3H3,(H,35,39)
InChIKeyOYCJSQLKSYJUOP-UHFFFAOYSA-N
MW581.66 g/mol
LogP7.67
Rot. Bonds5

About tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate

tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate (PubChem CID 140827211) has the molecular formula C31H30F3N3O3S and a molecular weight of 581.66 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate
PubChem CID140827211
Molecular FormulaC31H30F3N3O3S
Molecular Weight581.66 g/mol
Exact Mass581.20
IUPAC Nametert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C31H30F3N3O3S/c1-30(2,3)40-29(39)35-18-26-36-25-17-22(16-24(27(25)41-26)20-8-10-23(32)11-9-20)19-4-6-21(7-5-19)28(38)37-14-12-31(33,34)13-15-37/h4-11,16-17H,12-15,18H2,1-3H3,(H,35,39)
InChIKeyOYCJSQLKSYJUOP-UHFFFAOYSA-N
XLogP7.67
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate
CID 163364010
tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate
CID 126601652
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 126601638
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 130176929
tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate
CID 121428089
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
CID 140901221
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid
CID 126601671
[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
CID 145262537
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 130177075
2-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
CID 126611327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate (CID 140827211) is tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1.
What is the InChIKey of tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate?
The InChIKey is OYCJSQLKSYJUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O3S/c1-30(2,3)40-29(39)35-18-26-36-25-17-22(16-24(27(25)41-26)20-8-10-23(32)11-9-20)19-4-6-21(7-5-19)28(38)37-14-12-31(33,34)13-15-37/h4-11,16-17H,12-15,18H2,1-3H3,(H,35,39).
What are the key properties of tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate has a molecular weight of 581.66 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 140827211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).