N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide

C29H37N3O4S — CID 3179657

IUPACN-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESCc1ccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCCC(C)C)c2cccs2)c(C)c1
InChIInChI=1S/C29H37N3O4S/c1-20(2)11-12-30-28(33)27(26-6-5-17-37-26)32(24-9-7-21(3)18-22(24)4)29(34)25-10-8-23(36-25)19-31-13-15-35-16-14-31/h5-10,17-18,20,27H,11-16,19H2,1-4H3,(H,30,33)
InChIKeyORTGSHLIGQAMLR-UHFFFAOYSA-N
MW523.70 g/mol
LogP5.34
Rot. Bonds10

About N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide

N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide (PubChem CID 3179657) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
PubChem CID3179657
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC NameN-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESCc1ccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCCC(C)C)c2cccs2)c(C)c1
InChIInChI=1S/C29H37N3O4S/c1-20(2)11-12-30-28(33)27(26-6-5-17-37-26)32(24-9-7-21(3)18-22(24)4)29(34)25-10-8-23(36-25)19-31-13-15-35-16-14-31/h5-10,17-18,20,27H,11-16,19H2,1-4H3,(H,30,33)
InChIKeyORTGSHLIGQAMLR-UHFFFAOYSA-N
XLogP5.34
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide (CID 3179657) is N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide is Cc1ccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCCC(C)C)c2cccs2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The InChIKey is ORTGSHLIGQAMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-20(2)11-12-30-28(33)27(26-6-5-17-37-26)32(24-9-7-21(3)18-22(24)4)29(34)25-10-8-23(36-25)19-31-13-15-35-16-14-31/h5-10,17-18,20,27H,11-16,19H2,1-4H3,(H,30,33).
What are the key properties of N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 3179657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).