1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea

C29H36N4O3S — CID 58208131

IUPAC1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea
SMILESNc1cscc1CC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C29H36N4O3S/c30-27-22-37-21-26(27)19-28(34)25-9-7-24(8-10-25)20-33(14-4-13-32-15-17-36-18-16-32)29(35)31-12-11-23-5-2-1-3-6-23/h1-3,5-10,21-22H,4,11-20,30H2,(H,31,35)
InChIKeyMUBITAKEKHPLLS-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.23
Rot. Bonds12

About 1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea

1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea (PubChem CID 58208131) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea
PubChem CID58208131
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea
SMILESNc1cscc1CC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C29H36N4O3S/c30-27-22-37-21-26(27)19-28(34)25-9-7-24(8-10-25)20-33(14-4-13-32-15-17-36-18-16-32)29(35)31-12-11-23-5-2-1-3-6-23/h1-3,5-10,21-22H,4,11-20,30H2,(H,31,35)
InChIKeyMUBITAKEKHPLLS-UHFFFAOYSA-N
XLogP4.23
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208198
N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 67054227
N-(4-aminothiophen-3-yl)-5-[[3-morpholin-4-ylpropyl(3-phenylpropylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 70252323
tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208229
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)urea
CID 59826221
1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea
CID 58208085
1-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
1-[(2-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)thiourea
CID 3293098
1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride
CID 69199650
4-ethyl-N-(3-morpholin-4-ylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42705023

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea?
The IUPAC name of 1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea (CID 58208131) is 1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea is Nc1cscc1CC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea?
The InChIKey is MUBITAKEKHPLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c30-27-22-37-21-26(27)19-28(34)25-9-7-24(8-10-25)20-33(14-4-13-32-15-17-36-18-16-32)29(35)31-12-11-23-5-2-1-3-6-23/h1-3,5-10,21-22H,4,11-20,30H2,(H,31,35).
What are the key properties of 1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea?
1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea has a molecular weight of 520.70 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea is sourced from PubChem (CID 58208131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).