N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide

C27H33N5O3S — CID 67054227

IUPACN-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide
SMILESNc1cscc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H33N5O3S/c28-24-19-36-20-25(24)30-26(33)23-9-7-22(8-10-23)18-32(12-4-11-31-13-15-35-16-14-31)27(34)29-17-21-5-2-1-3-6-21/h1-3,5-10,19-20H,4,11-18,28H2,(H,29,34)(H,30,33)
InChIKeySIPOAJANZXEDEW-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.02
Rot. Bonds10

About N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide

N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide (PubChem CID 67054227) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide
PubChem CID67054227
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC NameN-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide
SMILESNc1cscc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H33N5O3S/c28-24-19-36-20-25(24)30-26(33)23-9-7-22(8-10-23)18-32(12-4-11-31-13-15-35-16-14-31)27(34)29-17-21-5-2-1-3-6-21/h1-3,5-10,19-20H,4,11-18,28H2,(H,29,34)(H,30,33)
InChIKeySIPOAJANZXEDEW-UHFFFAOYSA-N
XLogP4.02
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-aminothiophen-3-yl)-5-[[3-morpholin-4-ylpropyl(3-phenylpropylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 70252323
1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea
CID 58208131
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)urea
CID 59826221
3-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
CID 42706411
tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001238
tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208198
N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 59224973
N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
CID 58001196
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 59826247
1-benzyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-propylurea
CID 87000273
1-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155

Frequently Asked Questions

What is the IUPAC name of N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide?
The IUPAC name of N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide (CID 67054227) is N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide.
What is the SMILES notation for N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide?
The canonical SMILES for N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide is Nc1cscc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide?
The InChIKey is SIPOAJANZXEDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c28-24-19-36-20-25(24)30-26(33)23-9-7-22(8-10-23)18-32(12-4-11-31-13-15-35-16-14-31)27(34)29-17-21-5-2-1-3-6-21/h1-3,5-10,19-20H,4,11-18,28H2,(H,29,34)(H,30,33).
What are the key properties of N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide?
N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide has a molecular weight of 507.66 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide is sourced from PubChem (CID 67054227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).