4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine

C20H22N2OS — CID 13163583

IUPAC4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine
SMILESc1ccc(C2CC/C(N3CCOCC3)=N\c3ccccc3S2)cc1
InChIInChI=1S/C20H22N2OS/c1-2-6-16(7-3-1)18-10-11-20(22-12-14-23-15-13-22)21-17-8-4-5-9-19(17)24-18/h1-9,18H,10-15H2/b21-20+
InChIKeyFDABZFCTMKKPMP-QZQOTICOSA-N
MW338.48 g/mol
LogP4.68
Rot. Bonds1

About 4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine

4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine (PubChem CID 13163583) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine.

Molecular Properties

Compound Name4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine
PubChem CID13163583
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine
SMILESc1ccc(C2CC/C(N3CCOCC3)=N\c3ccccc3S2)cc1
InChIInChI=1S/C20H22N2OS/c1-2-6-16(7-3-1)18-10-11-20(22-12-14-23-15-13-22)21-17-8-4-5-9-19(17)24-18/h1-9,18H,10-15H2/b21-20+
InChIKeyFDABZFCTMKKPMP-QZQOTICOSA-N
XLogP4.68
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine?
The IUPAC name of 4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine (CID 13163583) is 4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine.
What is the SMILES notation for 4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine?
The canonical SMILES for 4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine is c1ccc(C2CC/C(N3CCOCC3)=N\c3ccccc3S2)cc1.
What is the InChIKey of 4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine?
The InChIKey is FDABZFCTMKKPMP-QZQOTICOSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-2-6-16(7-3-1)18-10-11-20(22-12-14-23-15-13-22)21-17-8-4-5-9-19(17)24-18/h1-9,18H,10-15H2/b21-20+.
What are the key properties of 4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine?
4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine has a molecular weight of 338.48 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-3,4-dihydro-2H-1,6-benzothiazocin-5-yl)morpholine is sourced from PubChem (CID 13163583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).