N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide

C24H23N3O6S — CID 121062928

IUPACN-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1
InChIInChI=1S/C24H23N3O6S/c1-15(33-18-8-9-19-20(13-18)32-14-31-19)22(28)27-17-6-4-16(5-7-17)23(29)25-10-11-26-24(30)21-3-2-12-34-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyFQTULDUUFHGOOJ-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.04
Rot. Bonds9

About N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide

N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 121062928) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
PubChem CID121062928
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC NameN-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1
InChIInChI=1S/C24H23N3O6S/c1-15(33-18-8-9-19-20(13-18)32-14-31-19)22(28)27-17-6-4-16(5-7-17)23(29)25-10-11-26-24(30)21-3-2-12-34-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyFQTULDUUFHGOOJ-UHFFFAOYSA-N
XLogP3.04
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062930
N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121063029
N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]furan-2-carboxamide
CID 121062763
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8558087
N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27863807
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837
2-(1,3-benzodioxol-5-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 45147873
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121063056

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide (CID 121062928) is N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide is CC(Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is FQTULDUUFHGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-15(33-18-8-9-19-20(13-18)32-14-31-19)22(28)27-17-6-4-16(5-7-17)23(29)25-10-11-26-24(30)21-3-2-12-34-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 121062928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).