tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate

C28H30FN3O4S — CID 170184889

IUPACtert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate
SMILESCC1CCS(=O)(c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)cc2)=N1
InChIInChI=1S/C28H30FN3O4S/c1-18-15-16-37(35,32-18)23-12-7-20(8-13-23)26(33)30-25-17-21(19-5-10-22(29)11-6-19)9-14-24(25)31-27(34)36-28(2,3)4/h5-14,17-18H,15-16H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyGLLIBMVPWAOYSN-UHFFFAOYSA-N
MW523.63 g/mol
LogP6.71
Rot. Bonds5

About tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate (PubChem CID 170184889) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate
PubChem CID170184889
Molecular FormulaC28H30FN3O4S
Molecular Weight523.63 g/mol
Exact Mass523.19
IUPAC Nametert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate
SMILESCC1CCS(=O)(c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)cc2)=N1
InChIInChI=1S/C28H30FN3O4S/c1-18-15-16-37(35,32-18)23-12-7-20(8-13-23)26(33)30-25-17-21(19-5-10-22(29)11-6-19)9-14-24(25)31-27(34)36-28(2,3)4/h5-14,17-18H,15-16H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyGLLIBMVPWAOYSN-UHFFFAOYSA-N
XLogP6.71
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792665
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-[(4-methyl-3-pyridinyl)sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792622
tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
CID 59160872
tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792698
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate
CID 168792638
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide
CID 170184526
tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate
CID 135182531
tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate
CID 168792583

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate (CID 170184889) is tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate is CC1CCS(=O)(c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)cc2)=N1.
What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate?
The InChIKey is GLLIBMVPWAOYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-18-15-16-37(35,32-18)23-12-7-20(8-13-23)26(33)30-25-17-21(19-5-10-22(29)11-6-19)9-14-24(25)31-27(34)36-28(2,3)4/h5-14,17-18H,15-16H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate?
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate has a molecular weight of 523.63 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 170184889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).