2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline

C28H37N3OS — CID 10479550

IUPAC2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline
SMILESCCCCCN1CCCN(Cc2ccc(OC)c(NSc3ccc4ccccc4c3)c2)CC1
InChIInChI=1S/C28H37N3OS/c1-3-4-7-15-30-16-8-17-31(19-18-30)22-23-11-14-28(32-2)27(20-23)29-33-26-13-12-24-9-5-6-10-25(24)21-26/h5-6,9-14,20-21,29H,3-4,7-8,15-19,22H2,1-2H3
InChIKeyROGKWMQRSLNJOB-UHFFFAOYSA-N
MW463.69 g/mol
LogP6.67
Rot. Bonds10

About 2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline

2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline (PubChem CID 10479550) has the molecular formula C28H37N3OS and a molecular weight of 463.69 g/mol. Its IUPAC name is 2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline
PubChem CID10479550
Molecular FormulaC28H37N3OS
Molecular Weight463.69 g/mol
Exact Mass463.27
IUPAC Name2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline
SMILESCCCCCN1CCCN(Cc2ccc(OC)c(NSc3ccc4ccccc4c3)c2)CC1
InChIInChI=1S/C28H37N3OS/c1-3-4-7-15-30-16-8-17-31(19-18-30)22-23-11-14-28(32-2)27(20-23)29-33-26-13-12-24-9-5-6-10-25(24)21-26/h5-6,9-14,20-21,29H,3-4,7-8,15-19,22H2,1-2H3
InChIKeyROGKWMQRSLNJOB-UHFFFAOYSA-N
XLogP6.67
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline?
The IUPAC name of 2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline (CID 10479550) is 2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline.
What is the SMILES notation for 2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline?
The canonical SMILES for 2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline is CCCCCN1CCCN(Cc2ccc(OC)c(NSc3ccc4ccccc4c3)c2)CC1.
What is the InChIKey of 2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline?
The InChIKey is ROGKWMQRSLNJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3OS/c1-3-4-7-15-30-16-8-17-31(19-18-30)22-23-11-14-28(32-2)27(20-23)29-33-26-13-12-24-9-5-6-10-25(24)21-26/h5-6,9-14,20-21,29H,3-4,7-8,15-19,22H2,1-2H3.
What are the key properties of 2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline?
2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline has a molecular weight of 463.69 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline is sourced from PubChem (CID 10479550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).