N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide

C23H31N3O3S — CID 56500583

IUPACN-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCC(CN1CCOCC1)N(Cc1ccccc1)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C23H31N3O3S/c1-19(17-25-12-14-29-15-13-25)26(18-20-7-3-2-4-8-20)22(27)10-5-11-24-23(28)21-9-6-16-30-21/h2-4,6-9,16,19H,5,10-15,17-18H2,1H3,(H,24,28)
InChIKeyNXVGATLSUHJNAR-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.01
Rot. Bonds10

About N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 56500583) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID56500583
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCC(CN1CCOCC1)N(Cc1ccccc1)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C23H31N3O3S/c1-19(17-25-12-14-29-15-13-25)26(18-20-7-3-2-4-8-20)22(27)10-5-11-24-23(28)21-9-6-16-30-21/h2-4,6-9,16,19H,5,10-15,17-18H2,1H3,(H,24,28)
InChIKeyNXVGATLSUHJNAR-UHFFFAOYSA-N
XLogP3.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide (CID 56500583) is N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide is CC(CN1CCOCC1)N(Cc1ccccc1)C(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is NXVGATLSUHJNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19(17-25-12-14-29-15-13-25)26(18-20-7-3-2-4-8-20)22(27)10-5-11-24-23(28)21-9-6-16-30-21/h2-4,6-9,16,19H,5,10-15,17-18H2,1H3,(H,24,28).
What are the key properties of N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 56500583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).