tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate

C22H21F3N6O4S — CID 24949372

IUPACtert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2noc(C(=O)NNC(=S)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C22H21F3N6O4S/c1-21(2,3)34-20(33)27-15-6-4-5-12(11-15)16-28-18(35-31-16)17(32)29-30-19(36)26-14-9-7-13(8-10-14)22(23,24)25/h4-11H,1-3H3,(H,27,33)(H,29,32)(H2,26,30,36)
InChIKeyDYGFEHHDEYKYEJ-UHFFFAOYSA-N
MW522.51 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate

tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate (PubChem CID 24949372) has the molecular formula C22H21F3N6O4S and a molecular weight of 522.51 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate
PubChem CID24949372
Molecular FormulaC22H21F3N6O4S
Molecular Weight522.51 g/mol
Exact Mass522.13
IUPAC Nametert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2noc(C(=O)NNC(=S)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C22H21F3N6O4S/c1-21(2,3)34-20(33)27-15-6-4-5-12(11-15)16-28-18(35-31-16)17(32)29-30-19(36)26-14-9-7-13(8-10-14)22(23,24)25/h4-11H,1-3H3,(H,27,33)(H,29,32)(H2,26,30,36)
InChIKeyDYGFEHHDEYKYEJ-UHFFFAOYSA-N
XLogP4.73
TPSA130.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 24949066
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
methyl N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]carbamate
CID 57202777
N-methyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6471602
tert-butyl N-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 67026126
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6472271
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 137028383
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117489516
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
CID 18871683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate (CID 24949372) is tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-c2noc(C(=O)NNC(=S)Nc3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate?
The InChIKey is DYGFEHHDEYKYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4S/c1-21(2,3)34-20(33)27-15-6-4-5-12(11-15)16-28-18(35-31-16)17(32)29-30-19(36)26-14-9-7-13(8-10-14)22(23,24)25/h4-11H,1-3H3,(H,27,33)(H,29,32)(H2,26,30,36).
What are the key properties of tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate?
tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate has a molecular weight of 522.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 24949372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).