[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C19H23N3O4S — CID 3481272

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C19H23N3O4S/c1-12-5-10-16(27-12)19(25)20-11-17(23)26-13(2)18(24)21-14-6-8-15(9-7-14)22(3)4/h5-10,13H,11H2,1-4H3,(H,20,25)(H,21,24)
InChIKeyPPAQLZBZMZEEPM-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.42
Rot. Bonds7

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

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 3481272) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID3481272
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C19H23N3O4S/c1-12-5-10-16(27-12)19(25)20-11-17(23)26-13(2)18(24)21-14-6-8-15(9-7-14)22(3)4/h5-10,13H,11H2,1-4H3,(H,20,25)(H,21,24)
InChIKeyPPAQLZBZMZEEPM-UHFFFAOYSA-N
XLogP2.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Rivaroxaban
CID 9875401
Rivaroxaban, Xarelto, BAY 59-7939
CID 6433119
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
5-Chloro-N-({(5S)-3-[4-(dimethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
CID 11523750
Rivaroxaban, (R)-
CID 11524901
5-bromo-N-[[(5S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777754
5-chloro-N-[[(5S)-3-[4-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 46782891
(S)-2-(2-((4-(5-((5-Chlorothiophene-2-carboxamido)methyl)-2-oxooxazolidin-3-yl)phenyl)amino)ethoxy)acetic acid
CID 16038377
2-[4-[(5S)-5-[[(5-Chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid
CID 91971681
2-[[4-(Acetylamino)phenyl]amino]-2-oxoethyl 5-methyl-2-thiophenecarboxylate
CID 2378830
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2379693

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 3481272) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)s1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is PPAQLZBZMZEEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-12-5-10-16(27-12)19(25)20-11-17(23)26-13(2)18(24)21-14-6-8-15(9-7-14)22(3)4/h5-10,13H,11H2,1-4H3,(H,20,25)(H,21,24).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 389.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 3481272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).