2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C22H25N3O2S — CID 11998563

IUPAC2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIInChI=1S/C22H25N3O2S/c1-22(2)10-18-20(19(26)11-22)28-21(24-18)25-7-8-27-13-15(25)9-14-12-23-17-6-4-3-5-16(14)17/h3-6,12,15,23H,7-11,13H2,1-2H3/t15-/m1/s1
InChIKeyUPQKAJYEZWCPJY-OAHLLOKOSA-N
MW395.53 g/mol
LogP4.23
Rot. Bonds3

About 2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 11998563) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID11998563
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIInChI=1S/C22H25N3O2S/c1-22(2)10-18-20(19(26)11-22)28-21(24-18)25-7-8-27-13-15(25)9-14-12-23-17-6-4-3-5-16(14)17/h3-6,12,15,23H,7-11,13H2,1-2H3/t15-/m1/s1
InChIKeyUPQKAJYEZWCPJY-OAHLLOKOSA-N
XLogP4.23
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 11998563) is 2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3c[nH]c4ccccc34)nc2C1.
What is the InChIKey of 2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is UPQKAJYEZWCPJY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-22(2)10-18-20(19(26)11-22)28-21(24-18)25-7-8-27-13-15(25)9-14-12-23-17-6-4-3-5-16(14)17/h3-6,12,15,23H,7-11,13H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 395.53 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 11998563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).