N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C28H34N4O4S — CID 23625323

IUPACN-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCN(CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C28H34N4O4S/c1-31(28(35)25-19-22-10-5-6-11-24(22)37-25)20-26(33)30-23(18-21-8-3-2-4-9-21)27(34)29-12-7-13-32-14-16-36-17-15-32/h2-6,8-11,19,23H,7,12-18,20H2,1H3,(H,29,34)(H,30,33)/t23-/m1/s1
InChIKeyOTHJINUYWQOBLM-HSZRJFAPSA-N
MW522.67 g/mol
LogP2.54
Rot. Bonds11

About N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 23625323) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID23625323
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC NameN-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCN(CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C28H34N4O4S/c1-31(28(35)25-19-22-10-5-6-11-24(22)37-25)20-26(33)30-23(18-21-8-3-2-4-9-21)27(34)29-12-7-13-32-14-16-36-17-15-32/h2-6,8-11,19,23H,7,12-18,20H2,1H3,(H,29,34)(H,30,33)/t23-/m1/s1
InChIKeyOTHJINUYWQOBLM-HSZRJFAPSA-N
XLogP2.54
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 23625323) is N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is CN(CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)C(=O)c1cc2ccccc2s1.
What is the InChIKey of N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OTHJINUYWQOBLM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-31(28(35)25-19-22-10-5-6-11-24(22)37-25)20-26(33)30-23(18-21-8-3-2-4-9-21)27(34)29-12-7-13-32-14-16-36-17-15-32/h2-6,8-11,19,23H,7,12-18,20H2,1H3,(H,29,34)(H,30,33)/t23-/m1/s1.
What are the key properties of N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23625323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).