5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide

C21H24ClN3O4S — CID 10433872

IUPAC5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIInChI=1S/C21H24ClN3O4S/c1-3-4-15(24-21(28)17-7-8-18(22)30-17)20(27)23-14-5-6-16(13(2)11-14)25-9-10-29-12-19(25)26/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,23,27)(H,24,28)/t15-/m1/s1
InChIKeyAXNTTXXIDSQHMK-OAHLLOKOSA-N
MW449.96 g/mol
LogP3.61
Rot. Bonds7

About 5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide

5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide (PubChem CID 10433872) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide
PubChem CID10433872
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIInChI=1S/C21H24ClN3O4S/c1-3-4-15(24-21(28)17-7-8-18(22)30-17)20(27)23-14-5-6-16(13(2)11-14)25-9-10-29-12-19(25)26/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,23,27)(H,24,28)/t15-/m1/s1
InChIKeyAXNTTXXIDSQHMK-OAHLLOKOSA-N
XLogP3.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide (CID 10433872) is 5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide is CCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1.
What is the InChIKey of 5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide?
The InChIKey is AXNTTXXIDSQHMK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-3-4-15(24-21(28)17-7-8-18(22)30-17)20(27)23-14-5-6-16(13(2)11-14)25-9-10-29-12-19(25)26/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,23,27)(H,24,28)/t15-/m1/s1.
What are the key properties of 5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide?
5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopentan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 10433872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).