[1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol

C28H31N3OS — CID 71813507

IUPAC[1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIInChI=1S/C28H31N3OS/c32-19-26-8-2-1-5-16-31(26)17-15-21-9-13-25(14-10-21)29-28-30-27(20-33-28)24-12-11-22-6-3-4-7-23(22)18-24/h3-4,6-7,9-14,18,20,26,32H,1-2,5,8,15-17,19H2,(H,29,30)
InChIKeyJDWOTHRKWPXVAD-UHFFFAOYSA-N
MW457.64 g/mol
LogP6.49
Rot. Bonds7

About [1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol

[1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol (PubChem CID 71813507) has the molecular formula C28H31N3OS and a molecular weight of 457.64 g/mol. Its IUPAC name is [1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol
PubChem CID71813507
Molecular FormulaC28H31N3OS
Molecular Weight457.64 g/mol
Exact Mass457.22
IUPAC Name[1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIInChI=1S/C28H31N3OS/c32-19-26-8-2-1-5-16-31(26)17-15-21-9-13-25(14-10-21)29-28-30-27(20-33-28)24-12-11-22-6-3-4-7-23(22)18-24/h3-4,6-7,9-14,18,20,26,32H,1-2,5,8,15-17,19H2,(H,29,30)
InChIKeyJDWOTHRKWPXVAD-UHFFFAOYSA-N
XLogP6.49
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol (CID 71813507) is [1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol is OCC1CCCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1.
What is the InChIKey of [1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol?
The InChIKey is JDWOTHRKWPXVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS/c32-19-26-8-2-1-5-16-31(26)17-15-21-9-13-25(14-10-21)29-28-30-27(20-33-28)24-12-11-22-6-3-4-7-23(22)18-24/h3-4,6-7,9-14,18,20,26,32H,1-2,5,8,15-17,19H2,(H,29,30).
What are the key properties of [1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol?
[1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol has a molecular weight of 457.64 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol is sourced from PubChem (CID 71813507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).