N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide

C29H36N4O4S — CID 3373428

IUPACN-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide
SMILESCSc1ccc(NC(=O)N(CCCN2CCOCC2)CC(=O)N(Cc2ccccc2)Cc2ccco2)cc1
InChIInChI=1S/C29H36N4O4S/c1-38-27-12-10-25(11-13-27)30-29(35)32(15-6-14-31-16-19-36-20-17-31)23-28(34)33(22-26-9-5-18-37-26)21-24-7-3-2-4-8-24/h2-5,7-13,18H,6,14-17,19-23H2,1H3,(H,30,35)
InChIKeyCXKIQXPJEMOZQC-UHFFFAOYSA-N
MW536.70 g/mol
LogP4.79
Rot. Bonds12

About N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide

N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide (PubChem CID 3373428) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide
PubChem CID3373428
Molecular FormulaC29H36N4O4S
Molecular Weight536.70 g/mol
Exact Mass536.25
IUPAC NameN-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide
SMILESCSc1ccc(NC(=O)N(CCCN2CCOCC2)CC(=O)N(Cc2ccccc2)Cc2ccco2)cc1
InChIInChI=1S/C29H36N4O4S/c1-38-27-12-10-25(11-13-27)30-29(35)32(15-6-14-31-16-19-36-20-17-31)23-28(34)33(22-26-9-5-18-37-26)21-24-7-3-2-4-8-24/h2-5,7-13,18H,6,14-17,19-23H2,1H3,(H,30,35)
InChIKeyCXKIQXPJEMOZQC-UHFFFAOYSA-N
XLogP4.79
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]acetamide
CID 3433522
N-benzyl-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(phenylcarbamoyl)amino]acetamide
CID 42773151
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4255945
N-benzyl-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 3256305
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 4990910
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5121551
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 3488894
2-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4106421
2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 3301442
N-benzyl-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(2-phenoxyacetyl)amino]acetamide
CID 3539286
(E)-N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 6012187
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 3401925

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide?
The IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide (CID 3373428) is N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide.
What is the SMILES notation for N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide?
The canonical SMILES for N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide is CSc1ccc(NC(=O)N(CCCN2CCOCC2)CC(=O)N(Cc2ccccc2)Cc2ccco2)cc1.
What is the InChIKey of N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide?
The InChIKey is CXKIQXPJEMOZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-38-27-12-10-25(11-13-27)30-29(35)32(15-6-14-31-16-19-36-20-17-31)23-28(34)33(22-26-9-5-18-37-26)21-24-7-3-2-4-8-24/h2-5,7-13,18H,6,14-17,19-23H2,1H3,(H,30,35).
What are the key properties of N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide?
N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide has a molecular weight of 536.70 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide is sourced from PubChem (CID 3373428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).