1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one

C25H25N3OS2 — CID 167678898

IUPAC1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1ncc(-c2ccc3c(c2)CCN([C@H](C)c2ccc4scnc4c2)CC3)s1
InChIInChI=1S/C25H25N3OS2/c1-16(29)11-25-26-14-24(31-25)21-4-3-18-7-9-28(10-8-20(18)12-21)17(2)19-5-6-23-22(13-19)27-15-30-23/h3-6,12-15,17H,7-11H2,1-2H3/t17-/m1/s1
InChIKeyVFPANYDCONJKCQ-QGZVFWFLSA-N
MW447.63 g/mol
LogP5.71
Rot. Bonds5

About 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one

1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 167678898) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one
PubChem CID167678898
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC Name1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1ncc(-c2ccc3c(c2)CCN([C@H](C)c2ccc4scnc4c2)CC3)s1
InChIInChI=1S/C25H25N3OS2/c1-16(29)11-25-26-14-24(31-25)21-4-3-18-7-9-28(10-8-20(18)12-21)17(2)19-5-6-23-22(13-19)27-15-30-23/h3-6,12-15,17H,7-11H2,1-2H3/t17-/m1/s1
InChIKeyVFPANYDCONJKCQ-QGZVFWFLSA-N
XLogP5.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one (CID 167678898) is 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one is CC(=O)Cc1ncc(-c2ccc3c(c2)CCN([C@H](C)c2ccc4scnc4c2)CC3)s1.
What is the InChIKey of 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is VFPANYDCONJKCQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-16(29)11-25-26-14-24(31-25)21-4-3-18-7-9-28(10-8-20(18)12-21)17(2)19-5-6-23-22(13-19)27-15-30-23/h3-6,12-15,17H,7-11H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one?
1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 447.63 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 167678898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).