tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate

C27H26F4N4O4S — CID 175153455

IUPACtert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1CSC2=C1C(=O)C(Cc1ccc(C(F)(F)F)nc1)C=C2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H26F4N4O4S/c1-26(2,3)39-25(38)34-35-14-40-23-19(24(37)33-12-15-4-7-18(28)8-5-15)11-17(22(36)21(23)35)10-16-6-9-20(32-13-16)27(29,30)31/h4-9,11,13,17H,10,12,14H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyXDTJQRXTVBSSFA-UHFFFAOYSA-N
MW578.59 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate

tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate (PubChem CID 175153455) has the molecular formula C27H26F4N4O4S and a molecular weight of 578.59 g/mol. Its IUPAC name is tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
PubChem CID175153455
Molecular FormulaC27H26F4N4O4S
Molecular Weight578.59 g/mol
Exact Mass578.16
IUPAC Nametert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1CSC2=C1C(=O)C(Cc1ccc(C(F)(F)F)nc1)C=C2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H26F4N4O4S/c1-26(2,3)39-25(38)34-35-14-40-23-19(24(37)33-12-15-4-7-18(28)8-5-15)11-17(22(36)21(23)35)10-16-6-9-20(32-13-16)27(29,30)31/h4-9,11,13,17H,10,12,14H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyXDTJQRXTVBSSFA-UHFFFAOYSA-N
XLogP4.88
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
CID 175154070
tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
CID 175163424
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate
CID 134381173
tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate
CID 87264270
tert-butyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
CID 123415636
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 103917287
[4-[(4-fluorophenyl)methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-5-yl] methanesulfonate
CID 86661452
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743
tert-butyl N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736834
(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
CID 159283356
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8923958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate (CID 175153455) is tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate is CC(C)(C)OC(=O)NN1CSC2=C1C(=O)C(Cc1ccc(C(F)(F)F)nc1)C=C2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?
The InChIKey is XDTJQRXTVBSSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O4S/c1-26(2,3)39-25(38)34-35-14-40-23-19(24(37)33-12-15-4-7-18(28)8-5-15)11-17(22(36)21(23)35)10-16-6-9-20(32-13-16)27(29,30)31/h4-9,11,13,17H,10,12,14H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?
tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate has a molecular weight of 578.59 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate is sourced from PubChem (CID 175153455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).