5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C21H21ClF2N4O5S — CID 91435510

IUPAC5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(CCNC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2=O)cc1C(=O)NCC(F)F
InChIInChI=1S/C21H21ClF2N4O5S/c22-16-4-3-15(34-16)21(32)25-6-5-18(29)27-14-2-1-12(28-7-8-33-11-19(28)30)9-13(14)20(31)26-10-17(23)24/h1-4,9,17H,5-8,10-11H2,(H,25,32)(H,26,31)(H,27,29)
InChIKeyLKMUTGBCGOYLOS-UHFFFAOYSA-N
MW514.94 g/mol
LogP2.52
Rot. Bonds9

About 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91435510) has the molecular formula C21H21ClF2N4O5S and a molecular weight of 514.94 g/mol. Its IUPAC name is 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID91435510
Molecular FormulaC21H21ClF2N4O5S
Molecular Weight514.94 g/mol
Exact Mass514.09
IUPAC Name5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(CCNC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2=O)cc1C(=O)NCC(F)F
InChIInChI=1S/C21H21ClF2N4O5S/c22-16-4-3-15(34-16)21(32)25-6-5-18(29)27-14-2-1-12(28-7-8-33-11-19(28)30)9-13(14)20(31)26-10-17(23)24/h1-4,9,17H,5-8,10-11H2,(H,25,32)(H,26,31)(H,27,29)
InChIKeyLKMUTGBCGOYLOS-UHFFFAOYSA-N
XLogP2.52
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.94
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91221559
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 90876517
5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91384025
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 91201819
5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91088097
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 91411359
N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 90940476
5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91141516
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 91101395
5-chloro-N-[(2R)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91106210
5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90861723
N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide
CID 91127323

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91435510) is 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(CCNC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2=O)cc1C(=O)NCC(F)F.
What is the InChIKey of 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is LKMUTGBCGOYLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O5S/c22-16-4-3-15(34-16)21(32)25-6-5-18(29)27-14-2-1-12(28-7-8-33-11-19(28)30)9-13(14)20(31)26-10-17(23)24/h1-4,9,17H,5-8,10-11H2,(H,25,32)(H,26,31)(H,27,29).
What are the key properties of 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 514.94 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[2-(2,2-difluoroethylcarbamoyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91435510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).