2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide

C23H25N3OS — CID 55854175

IUPAC2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
SMILESO=C(Cc1ccc(-n2cccc2)cc1)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C23H25N3OS/c27-23(17-19-3-7-21(8-4-19)25-11-1-2-12-25)24-18-20-5-9-22(10-6-20)26-13-15-28-16-14-26/h1-12H,13-18H2,(H,24,27)
InChIKeyLPCRHMFSFWDMLI-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.89
Rot. Bonds6

About 2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide

2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide (PubChem CID 55854175) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
PubChem CID55854175
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
SMILESO=C(Cc1ccc(-n2cccc2)cc1)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C23H25N3OS/c27-23(17-19-3-7-21(8-4-19)25-11-1-2-12-25)24-18-20-5-9-22(10-6-20)26-13-15-28-16-14-26/h1-12H,13-18H2,(H,24,27)
InChIKeyLPCRHMFSFWDMLI-UHFFFAOYSA-N
XLogP3.89
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-pyrrolidin-1-ylphenyl)methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 35619356
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
4-phenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide
CID 60521527
3,3-diphenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521701
N-[(4-thiomorpholin-4-ylphenyl)methyl]octanamide
CID 60521526
N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55854816
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 55615606
2-(2,5-dichlorophenoxy)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
CID 55854945
tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
CID 47059291
2-(4-piperidin-1-ylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 110648315
2-(3,4-dimethoxyphenyl)-N-[(4-pyrrol-1-ylphenyl)methyl]acetamide
CID 5300696
1-cycloheptyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 71894125

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide?
The IUPAC name of 2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide (CID 55854175) is 2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide is O=C(Cc1ccc(-n2cccc2)cc1)NCc1ccc(N2CCSCC2)cc1.
What is the InChIKey of 2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide?
The InChIKey is LPCRHMFSFWDMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c27-23(17-19-3-7-21(8-4-19)25-11-1-2-12-25)24-18-20-5-9-22(10-6-20)26-13-15-28-16-14-26/h1-12H,13-18H2,(H,24,27).
What are the key properties of 2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide?
2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide has a molecular weight of 391.54 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide is sourced from PubChem (CID 55854175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).