3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C27H27N3O2S2 — CID 42356435

IUPAC3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1
InChIInChI=1S/C27H27N3O2S2/c31-27(8-7-26-28-22-3-1-2-4-25(22)34-26)30-12-13-32-23-6-5-19(15-21(23)18-30)16-29-11-9-24-20(17-29)10-14-33-24/h1-6,10,14-15H,7-9,11-13,16-18H2
InChIKeyNYRRLYOHFBSUTR-UHFFFAOYSA-N
MW489.67 g/mol
LogP5.27
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 42356435) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID42356435
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1
InChIInChI=1S/C27H27N3O2S2/c31-27(8-7-26-28-22-3-1-2-4-25(22)34-26)30-12-13-32-23-6-5-19(15-21(23)18-30)16-29-11-9-24-20(17-29)10-14-33-24/h1-6,10,14-15H,7-9,11-13,16-18H2
InChIKeyNYRRLYOHFBSUTR-UHFFFAOYSA-N
XLogP5.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 42356435) is 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is NYRRLYOHFBSUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c31-27(8-7-26-28-22-3-1-2-4-25(22)34-26)30-12-13-32-23-6-5-19(15-21(23)18-30)16-29-11-9-24-20(17-29)10-14-33-24/h1-6,10,14-15H,7-9,11-13,16-18H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 489.67 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 42356435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).