propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate

C22H23N3O3S — CID 25156236

IUPACpropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCCCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C22H23N3O3S/c1-2-11-28-22(27)24-14-15-5-7-16(8-6-15)21(26)25-19-13-17(9-10-18(19)23)20-4-3-12-29-20/h3-10,12-13H,2,11,14,23H2,1H3,(H,24,27)(H,25,26)
InChIKeyXHXWVGVCMLHACU-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.89
Rot. Bonds7

About propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate

propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 25156236) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID25156236
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Namepropyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCCCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C22H23N3O3S/c1-2-11-28-22(27)24-14-15-5-7-16(8-6-15)21(26)25-19-13-17(9-10-18(19)23)20-4-3-12-29-20/h3-10,12-13H,2,11,14,23H2,1H3,(H,24,27)(H,25,26)
InChIKeyXHXWVGVCMLHACU-UHFFFAOYSA-N
XLogP4.89
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide
CID 67279472
N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-[ethoxy(methyl)phosphanyl]oxyethyl]benzamide
CID 143614034
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961
4-[2-amino-3-(ethylamino)-3-oxopropyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 76625451
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 69101574
tert-butyl N-[2-[[4-[[2-(dimethylamino)ethoxycarbonylamino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59737521
CID 88928300
CID 88928300
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate
CID 90890789
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
CID 88928326
CID 88928326

Frequently Asked Questions

What is the IUPAC name of propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 25156236) is propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate is CCCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is XHXWVGVCMLHACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-2-11-28-22(27)24-14-15-5-7-16(8-6-15)21(26)25-19-13-17(9-10-18(19)23)20-4-3-12-29-20/h3-10,12-13H,2,11,14,23H2,1H3,(H,24,27)(H,25,26).
What are the key properties of propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 409.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 25156236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).