5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

C30H30N2O2S — CID 66932918

IUPAC5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(-c4cccc5ccccc45)c3)nc2C1
InChIInChI=1S/C30H30N2O2S/c1-30(2)17-26-28(27(33)18-30)35-29(31-26)32-13-14-34-19-23(32)16-20-7-5-10-22(15-20)25-12-6-9-21-8-3-4-11-24(21)25/h3-12,15,23H,13-14,16-19H2,1-2H3/t23-/m0/s1
InChIKeyIIVKVUUDLIKOSN-QHCPKHFHSA-N
MW482.65 g/mol
LogP6.57
Rot. Bonds4

About 5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 66932918) has the molecular formula C30H30N2O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66932918
Molecular FormulaC30H30N2O2S
Molecular Weight482.65 g/mol
Exact Mass482.20
IUPAC Name5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(-c4cccc5ccccc45)c3)nc2C1
InChIInChI=1S/C30H30N2O2S/c1-30(2)17-26-28(27(33)18-30)35-29(31-26)32-13-14-34-19-23(32)16-20-7-5-10-22(15-20)25-12-6-9-21-8-3-4-11-24(21)25/h3-12,15,23H,13-14,16-19H2,1-2H3/t23-/m0/s1
InChIKeyIIVKVUUDLIKOSN-QHCPKHFHSA-N
XLogP6.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (CID 66932918) is 5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(-c4cccc5ccccc45)c3)nc2C1.
What is the InChIKey of 5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is IIVKVUUDLIKOSN-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30N2O2S/c1-30(2)17-26-28(27(33)18-30)35-29(31-26)32-13-14-34-19-23(32)16-20-7-5-10-22(15-20)25-12-6-9-21-8-3-4-11-24(21)25/h3-12,15,23H,13-14,16-19H2,1-2H3/t23-/m0/s1.
What are the key properties of 5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 482.65 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 66932918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).