tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate

C24H25N3O4S — CID 31516554

IUPACtert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C24H25N3O4S/c1-24(2,3)31-23(30)25-15-16-9-11-17(12-10-16)21(28)26-18-6-4-7-19(14-18)27-22(29)20-8-5-13-32-20/h4-14H,15H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyCQICEDBMWIRJJF-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 31516554) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID31516554
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Nametert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C24H25N3O4S/c1-24(2,3)31-23(30)25-15-16-9-11-17(12-10-16)21(28)26-18-6-4-7-19(14-18)27-22(29)20-8-5-13-32-20/h4-14H,15H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyCQICEDBMWIRJJF-UHFFFAOYSA-N
XLogP5.28
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate
CID 108920560
tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9072686
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55800453
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate
CID 97098299
N-[4-(benzylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2979144
N-[[4-[[2-methyl-5-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55766108
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
N-[[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 46485056
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate (CID 31516554) is tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is CQICEDBMWIRJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-24(2,3)31-23(30)25-15-16-9-11-17(12-10-16)21(28)26-18-6-4-7-19(14-18)27-22(29)20-8-5-13-32-20/h4-14H,15H2,1-3H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 451.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 31516554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).