2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C27H30F2N4O3S — CID 1028893

IUPAC2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCOCC1)C(=O)Nc1ccccc1F)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C27H30F2N4O3S/c28-22-9-7-21(8-10-22)18-33(19-23-4-3-17-37-23)26(34)20-32(12-11-31-13-15-36-16-14-31)27(35)30-25-6-2-1-5-24(25)29/h1-10,17H,11-16,18-20H2,(H,30,35)
InChIKeyKHRXELMXXSPTBN-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.42
Rot. Bonds10

About 2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1028893) has the molecular formula C27H30F2N4O3S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1028893
Molecular FormulaC27H30F2N4O3S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC Name2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCOCC1)C(=O)Nc1ccccc1F)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C27H30F2N4O3S/c28-22-9-7-21(8-10-22)18-33(19-23-4-3-17-37-23)26(34)20-32(12-11-31-13-15-36-16-14-31)27(35)30-25-6-2-1-5-24(25)29/h1-10,17H,11-16,18-20H2,(H,30,35)
InChIKeyKHRXELMXXSPTBN-UHFFFAOYSA-N
XLogP4.42
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-Morpholino-1-(thiophen-2-yl)propan-2-yl)-3-phenylurea
CID 5310292
1-(1-Morpholino-1-(thiophen-2-yl)propan-2-yl)-3-(m-tolyl)urea
CID 9550855
N-{1-[4-(4-Fluorophenyl)piperazin-1-YL]-1-(thiophen-2-YL)propan-2-YL}-2-(morpholin-4-YL)-2-oxoacetamide
CID 20866459
(S)-2-{3-[4-(4-Fluoro-phenylsulfanyl)-phenyl]-ureido}-N-(3-morpholin-4-yl-propyl)-3-phenyl-propionamide
CID 44390601
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 45891386
1-(3-Morpholin-4-ylpropyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 4247300
(R)-2-{3-[4-(4-Fluoro-phenylsulfanyl)-phenyl]-ureido}-N-(3-morpholin-4-yl-propyl)-3-phenyl-propionamide
CID 44390537
1-[3-(4-Fluoro-phenyl)-ureido]-cyclohexanecarboxylic acid (thiophen-2-ylmethyl)-amide
CID 3222701
3-(4-Ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)urea
CID 4247296
2-(Morpholin-4-YL)-2-oxo-N-[1-(4-phenylpiperazin-1-YL)-1-(thiophen-2-YL)propan-2-YL]acetamide
CID 20866387
N-{1-[4-(2-Fluorophenyl)piperazin-1-YL]-1-(thiophen-2-YL)propan-2-YL}-2-(morpholin-4-YL)-2-oxoacetamide
CID 20866436
N-(2-amino-5-thiophen-2-ylphenyl)morpholine-4-carboxamide
CID 71465855

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 1028893) is 2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(CCN1CCOCC1)C(=O)Nc1ccccc1F)N(Cc1ccc(F)cc1)Cc1cccs1.
What is the InChIKey of 2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KHRXELMXXSPTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3S/c28-22-9-7-21(8-10-22)18-33(19-23-4-3-17-37-23)26(34)20-32(12-11-31-13-15-36-16-14-31)27(35)30-25-6-2-1-5-24(25)29/h1-10,17H,11-16,18-20H2,(H,30,35).
What are the key properties of 2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 528.63 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1028893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).