N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide

C29H36N4O3S — CID 1060127

IUPACN-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCC1=CC(=CC=C1)NC(=O)N(CCN2CCOCC2)CC(=O)N(CC3=CC=CC=C3)CC4=CC=C(S4)C
InChIInChI=1S/C29H36N4O3S/c1-23-7-6-10-26(19-23)30-29(35)32(14-13-31-15-17-36-18-16-31)22-28(34)33(20-25-8-4-3-5-9-25)21-27-12-11-24(2)37-27/h3-12,19H,13-18,20-22H2,1-2H3,(H,30,35)
InChIKeyLPFHNUCPJLTZJF-UHFFFAOYSA-N
MW520.70 g/mol
LogP3.80
Rot. Bonds10

About N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide

N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide (PubChem CID 1060127) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide
PubChem CID1060127
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC NameN-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCC1=CC(=CC=C1)NC(=O)N(CCN2CCOCC2)CC(=O)N(CC3=CC=CC=C3)CC4=CC=C(S4)C
InChIInChI=1S/C29H36N4O3S/c1-23-7-6-10-26(19-23)30-29(35)32(14-13-31-15-17-36-18-16-31)22-28(34)33(20-25-8-4-3-5-9-25)21-27-12-11-24(2)37-27/h3-12,19H,13-18,20-22H2,1-2H3,(H,30,35)
InChIKeyLPFHNUCPJLTZJF-UHFFFAOYSA-N
XLogP3.80
TPSA93.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity713

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide?
The IUPAC name of N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide (CID 1060127) is N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide?
The canonical SMILES for N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide is CC1=CC(=CC=C1)NC(=O)N(CCN2CCOCC2)CC(=O)N(CC3=CC=CC=C3)CC4=CC=C(S4)C.
What is the InChIKey of N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide?
The InChIKey is LPFHNUCPJLTZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-23-7-6-10-26(19-23)30-29(35)32(14-13-31-15-17-36-18-16-31)22-28(34)33(20-25-8-4-3-5-9-25)21-27-12-11-24(2)37-27/h3-12,19H,13-18,20-22H2,1-2H3,(H,30,35).
What are the key properties of N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide?
N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide has a molecular weight of 520.70 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-Benzyl-2-{[(3-methylphenyl)carbamoyl][2-(morpholin-4-YL)ethyl]amino}-N-[(5-methylthiophen-2-YL)methyl]acetamide is sourced from PubChem (CID 1060127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).