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

C26H29N3O3S — CID 66933008

IUPAC2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCOc1ccc(-c2cccc(C[C@H]3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2)cn1
InChIInChI=1S/C26H29N3O3S/c1-26(2)13-21-24(22(30)14-26)33-25(28-21)29-9-10-32-16-20(29)12-17-5-4-6-18(11-17)19-7-8-23(31-3)27-15-19/h4-8,11,15,20H,9-10,12-14,16H2,1-3H3/t20-/m0/s1
InChIKeyZVBIXFYPGSJRSQ-FQEVSTJZSA-N
MW463.60 g/mol
LogP4.82
Rot. Bonds5

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

2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 66933008) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66933008
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCOc1ccc(-c2cccc(C[C@H]3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2)cn1
InChIInChI=1S/C26H29N3O3S/c1-26(2)13-21-24(22(30)14-26)33-25(28-21)29-9-10-32-16-20(29)12-17-5-4-6-18(11-17)19-7-8-23(31-3)27-15-19/h4-8,11,15,20H,9-10,12-14,16H2,1-3H3/t20-/m0/s1
InChIKeyZVBIXFYPGSJRSQ-FQEVSTJZSA-N
XLogP4.82
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 66933008) is 2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is COc1ccc(-c2cccc(C[C@H]3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2)cn1.
What is the InChIKey of 2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is ZVBIXFYPGSJRSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-26(2)13-21-24(22(30)14-26)33-25(28-21)29-9-10-32-16-20(29)12-17-5-4-6-18(11-17)19-7-8-23(31-3)27-15-19/h4-8,11,15,20H,9-10,12-14,16H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 463.60 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 66933008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).