2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C32H41N3O2S — CID 11752936

IUPAC2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCc2ccc(CCCN3CCOCC3)s2)C1
InChIInChI=1S/C32H41N3O2S/c33-31(36)32(26-9-3-1-4-10-26,27-11-5-2-6-12-27)28-17-20-35(25-28)19-8-14-30-16-15-29(38-30)13-7-18-34-21-23-37-24-22-34/h1-6,9-12,15-16,28H,7-8,13-14,17-25H2,(H2,33,36)/t28-/m1/s1
InChIKeyRKCOGCXSSKGOIJ-MUUNZHRXSA-N
MW531.77 g/mol
LogP4.74
Rot. Bonds12

About 2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 11752936) has the molecular formula C32H41N3O2S and a molecular weight of 531.77 g/mol. Its IUPAC name is 2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID11752936
Molecular FormulaC32H41N3O2S
Molecular Weight531.77 g/mol
Exact Mass531.29
IUPAC Name2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCc2ccc(CCCN3CCOCC3)s2)C1
InChIInChI=1S/C32H41N3O2S/c33-31(36)32(26-9-3-1-4-10-26,27-11-5-2-6-12-27)28-17-20-35(25-28)19-8-14-30-16-15-29(38-30)13-7-18-34-21-23-37-24-22-34/h1-6,9-12,15-16,28H,7-8,13-14,17-25H2,(H2,33,36)/t28-/m1/s1
InChIKeyRKCOGCXSSKGOIJ-MUUNZHRXSA-N
XLogP4.74
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.77
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 11752936) is 2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCc2ccc(CCCN3CCOCC3)s2)C1.
What is the InChIKey of 2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is RKCOGCXSSKGOIJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H41N3O2S/c33-31(36)32(26-9-3-1-4-10-26,27-11-5-2-6-12-27)28-17-20-35(25-28)19-8-14-30-16-15-29(38-30)13-7-18-34-21-23-37-24-22-34/h1-6,9-12,15-16,28H,7-8,13-14,17-25H2,(H2,33,36)/t28-/m1/s1.
What are the key properties of 2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 531.77 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 11752936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).