N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)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
SMILESCc1cccc(NC(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccccc2)Cc2ccc(C)s2)c1
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
LogP4.76
Rot. Bonds10

About N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)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-ylethyl)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
SMILESCc1cccc(NC(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccccc2)Cc2ccc(C)s2)c1
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
XLogP4.76
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[cyclohexylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 46124195
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)pentanamide
CID 3442164
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide
CID 3880529
N-benzyl-2-[(3-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060019
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide
CID 3662124
N-benzyl-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(phenylcarbamoyl)amino]acetamide
CID 42773151
N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4301120
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3686641
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3575220
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(phenylcarbamoyl)amino]acetamide
CID 3616006
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4255945
N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3382393

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)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-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1cccc(NC(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccccc2)Cc2ccc(C)s2)c1.
What is the InChIKey of N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)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-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 520.70 g/mol, XLogP of 4.76, 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-ylethyl)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).