N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide

C27H32FN3O4S — CID 3174407

IUPACN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C27H32FN3O4S/c1-27(2,3)29-25(32)24(19-6-8-20(28)9-7-19)31(18-22-5-4-16-36-22)26(33)23-11-10-21(35-23)17-30-12-14-34-15-13-30/h4-11,16,24H,12-15,17-18H2,1-3H3,(H,29,32)
InChIKeyCFKBELXBJOUZQE-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.61
Rot. Bonds8

About N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide (PubChem CID 3174407) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
PubChem CID3174407
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C27H32FN3O4S/c1-27(2,3)29-25(32)24(19-6-8-20(28)9-7-19)31(18-22-5-4-16-36-22)26(33)23-11-10-21(35-23)17-30-12-14-34-15-13-30/h4-11,16,24H,12-15,17-18H2,1-3H3,(H,29,32)
InChIKeyCFKBELXBJOUZQE-UHFFFAOYSA-N
XLogP4.61
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 3191424
N-[1-{[(2-furylmethyl)amino]carbonyl}-2-(2-thienyl)vinyl]benzamide
CID 2177140
Furan-2-yl-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 25163808
N-[1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 4877225
N-(3-((Furan-2-ylmethyl)amino)-3-oxo-1-(thiophen-2-yl)prop-1-en-2-yl)-4-methylbenzamide
CID 2179984
Furan-2-yl-[4-(3-phenylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 2496667
1-(2-Furoyl)-4-[phenyl(phenylthio)acetyl]piperazine
CID 2963273
N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
CID 3174441
N-(2,4-dimethylphenyl)-N-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 3179657
Furan-2-carboxylic acid (cyclopentylcarbamoyl-thiophen-2-yl-methyl)-(2-methoxy-ethyl)-amide
CID 3196588
Furan-2-carboxylic acid (4-acetyl-phenyl)-(cyclopentylcarbamoyl-thiophen-2-yl-methyl)-amide
CID 3196611
N-Cyclopentyl-2-[furan-2-ylmethyl-(2-thiophen-2-yl-acetyl)-amino]-2-phenyl-acetamide
CID 3202885

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide (CID 3174407) is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide is CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide?
The InChIKey is CFKBELXBJOUZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4S/c1-27(2,3)29-25(32)24(19-6-8-20(28)9-7-19)31(18-22-5-4-16-36-22)26(33)23-11-10-21(35-23)17-30-12-14-34-15-13-30/h4-11,16,24H,12-15,17-18H2,1-3H3,(H,29,32).
What are the key properties of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide?
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 3174407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).