tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate

C22H22FN3O4S — CID 55768238

IUPACtert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2cccc(OCc3cscn3)c2)ccc1F
InChIInChI=1S/C22H22FN3O4S/c1-22(2,3)30-21(28)26-19-10-15(7-8-18(19)23)25-20(27)14-5-4-6-17(9-14)29-11-16-12-31-13-24-16/h4-10,12-13H,11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyCYMNWSKHIUSXBF-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.46
Rot. Bonds6

About tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate (PubChem CID 55768238) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate
PubChem CID55768238
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Nametert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2cccc(OCc3cscn3)c2)ccc1F
InChIInChI=1S/C22H22FN3O4S/c1-22(2,3)30-21(28)26-19-10-15(7-8-18(19)23)25-20(27)14-5-4-6-17(9-14)29-11-16-12-31-13-24-16/h4-10,12-13H,11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyCYMNWSKHIUSXBF-UHFFFAOYSA-N
XLogP5.46
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
3-(1,3-thiazol-4-ylmethoxy)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 27007482
N-(3-iodo-4-methylphenyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27009451
tert-butyl N-[5-[[2-(3-acetylphenoxy)acetyl]amino]-2-fluorophenyl]carbamate
CID 55968285
N-(4-methyl-3-nitrophenyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27005757
N-(4-nitrophenyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27285386
4-(1,3-thiazol-4-ylmethoxy)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]benzamide
CID 86878089
N-[3-(cyclopropanecarbonylamino)phenyl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46568531
N-[3-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]thiophene-2-carboxamide
CID 31521005
N'-(2,3,4,5,6-pentafluorophenyl)-3-(1,3-thiazol-4-ylmethoxy)benzohydrazide
CID 86912306
tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate
CID 55969188
tert-butyl N-[2-fluoro-5-[(1-methylpyrazole-4-carbonyl)amino]phenyl]carbamate
CID 51090415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate (CID 55768238) is tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)c2cccc(OCc3cscn3)c2)ccc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate?
The InChIKey is CYMNWSKHIUSXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-22(2,3)30-21(28)26-19-10-15(7-8-18(19)23)25-20(27)14-5-4-6-17(9-14)29-11-16-12-31-13-24-16/h4-10,12-13H,11H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 55768238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).