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

C33H42N4O4S — CID 23625471

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

N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 23625471) has the molecular formula C33H42N4O4S and a molecular weight of 590.79 g/mol. Its IUPAC name is N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 23625471
• Molecular Formula: C33H42N4O4S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.29
• IUPAC Name: N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CN(C(=O)c1cc2ccccc2s1)C1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCCC1
• InChI: InChI=1S/C33H42N4O4S/c1-36(31(39)29-24-26-13-6-7-14-28(26)42-29)33(15-8-3-9-16-33)32(40)35-27(23-25-11-4-2-5-12-25)30(38)34-17-10-18-37-19-21-41-22-20-37/h2,4-7,11-14,24,27H,3,8-10,15-23H2,1H3,(H,34,38)(H,35,40)/t27-/m1/s1
• InChIKey: DNEUGVXAWSDVJO-HHHXNRCGSA-N
• XLogP: 4.24
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide (CID 23625471) is N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide is CN(C(=O)c1cc2ccccc2s1)C1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCCC1.

What is the InChIKey of N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is DNEUGVXAWSDVJO-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H42N4O4S/c1-36(31(39)29-24-26-13-6-7-14-28(26)42-29)33(15-8-3-9-16-33)32(40)35-27(23-25-11-4-2-5-12-25)30(38)34-17-10-18-37-19-21-41-22-20-37/h2,4-7,11-14,24,27H,3,8-10,15-23H2,1H3,(H,34,38)(H,35,40)/t27-/m1/s1.

What are the key properties of N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?

N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 590.79 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23625471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).