[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C21H25N3O5S — CID 4876113

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1
InChIInChI=1S/C21H25N3O5S/c1-14-3-8-18(30-14)21(27)22-13-19(25)29-15(2)20(26)23-16-4-6-17(7-5-16)24-9-11-28-12-10-24/h3-8,15H,9-13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyKSUFKQATAFTZBP-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.19
Rot. Bonds7

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 4876113) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID4876113
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1
InChIInChI=1S/C21H25N3O5S/c1-14-3-8-18(30-14)21(27)22-13-19(25)29-15(2)20(26)23-16-4-6-17(7-5-16)24-9-11-28-12-10-24/h3-8,15H,9-13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyKSUFKQATAFTZBP-UHFFFAOYSA-N
XLogP2.19
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 9875401
Rivaroxaban, Xarelto, BAY 59-7939
CID 6433119
5-Chloro-N-({(5S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)-phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
CID 11525292
5-Chloro-N-methyl-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
CID 11518043
Rivaroxaban, (R)-
CID 11524901
5-bromo-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 11569203
5-methyl-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 11711363
N-(3-fluoro-4-morpholinophenyl)-2-thiophenecarboxamide
CID 1485336
4-Amino-5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
CID 11554212
5-chloro-N-[[(5S)-3-(4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10273747
N-[[(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 44403903
5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777736

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 4876113) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is KSUFKQATAFTZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-14-3-8-18(30-14)21(27)22-13-19(25)29-15(2)20(26)23-16-4-6-17(7-5-16)24-9-11-28-12-10-24/h3-8,15H,9-13H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 431.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 4876113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).