tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate

C20H20N4O3S — CID 55984007

IUPACtert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(-c3csnn3)cc2)c1
InChIInChI=1S/C20H20N4O3S/c1-20(2,3)27-19(26)22-16-6-4-5-14(11-16)18(25)21-15-9-7-13(8-10-15)17-12-28-24-23-17/h4-12H,1-3H3,(H,21,25)(H,22,26)
InChIKeyITKIDWLRGAHESE-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.80
Rot. Bonds4

About tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate (PubChem CID 55984007) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
PubChem CID55984007
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nametert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(-c3csnn3)cc2)c1
InChIInChI=1S/C20H20N4O3S/c1-20(2,3)27-19(26)22-16-6-4-5-14(11-16)18(25)21-15-9-7-13(8-10-15)17-12-28-24-23-17/h4-12H,1-3H3,(H,21,25)(H,22,26)
InChIKeyITKIDWLRGAHESE-UHFFFAOYSA-N
XLogP4.80
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
CID 55414687
tert-butyl N-[3-[(3-pyridin-4-yloxyphenyl)carbamoyl]phenyl]carbamate
CID 157042654
tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate
CID 46612905
tert-butyl N-[3-[(2,4-dimethylphenyl)carbamoyl]phenyl]carbamate
CID 7667817
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate (CID 55984007) is tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(-c3csnn3)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate?
The InChIKey is ITKIDWLRGAHESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-20(2,3)27-19(26)22-16-6-4-5-14(11-16)18(25)21-15-9-7-13(8-10-15)17-12-28-24-23-17/h4-12H,1-3H3,(H,21,25)(H,22,26).
What are the key properties of tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 396.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 55984007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).