4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline

C25H29N3OS — CID 167437515

IUPAC4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline
SMILESNc1ccc(CN2CCN(CC3OCC(c4ccccc4)c4ccsc43)CC2)cc1
InChIInChI=1S/C25H29N3OS/c26-21-8-6-19(7-9-21)16-27-11-13-28(14-12-27)17-24-25-22(10-15-30-25)23(18-29-24)20-4-2-1-3-5-20/h1-10,15,23-24H,11-14,16-18,26H2
InChIKeyDCMOIHVDSHMMHE-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.35
Rot. Bonds5

About 4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline

4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline (PubChem CID 167437515) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline
PubChem CID167437515
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline
SMILESNc1ccc(CN2CCN(CC3OCC(c4ccccc4)c4ccsc43)CC2)cc1
InChIInChI=1S/C25H29N3OS/c26-21-8-6-19(7-9-21)16-27-11-13-28(14-12-27)17-24-25-22(10-15-30-25)23(18-29-24)20-4-2-1-3-5-20/h1-10,15,23-24H,11-14,16-18,26H2
InChIKeyDCMOIHVDSHMMHE-UHFFFAOYSA-N
XLogP4.35
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline?
The IUPAC name of 4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline (CID 167437515) is 4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline?
The canonical SMILES for 4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline is Nc1ccc(CN2CCN(CC3OCC(c4ccccc4)c4ccsc43)CC2)cc1.
What is the InChIKey of 4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline?
The InChIKey is DCMOIHVDSHMMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c26-21-8-6-19(7-9-21)16-27-11-13-28(14-12-27)17-24-25-22(10-15-30-25)23(18-29-24)20-4-2-1-3-5-20/h1-10,15,23-24H,11-14,16-18,26H2.
What are the key properties of 4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline?
4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline has a molecular weight of 419.59 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline is sourced from PubChem (CID 167437515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).