1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone

C23H25BrN4O2S — CID 67472723

IUPAC1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C(=O)CBr)CC4)s2)cc1N
InChIInChI=1S/C23H25BrN4O2S/c1-14(2)30-20-6-5-18(12-19(20)25)23-27-26-22(31-23)17-4-3-15-7-9-28(21(29)13-24)10-8-16(15)11-17/h3-6,11-12,14H,7-10,13,25H2,1-2H3
InChIKeyYYJKQAAXQHCDLE-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.56
Rot. Bonds5

About 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone

1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone (PubChem CID 67472723) has the molecular formula C23H25BrN4O2S and a molecular weight of 501.45 g/mol. Its IUPAC name is 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone.

Molecular Properties

Compound Name1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone
PubChem CID67472723
Molecular FormulaC23H25BrN4O2S
Molecular Weight501.45 g/mol
Exact Mass500.09
IUPAC Name1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C(=O)CBr)CC4)s2)cc1N
InChIInChI=1S/C23H25BrN4O2S/c1-14(2)30-20-6-5-18(12-19(20)25)23-27-26-22(31-23)17-4-3-15-7-9-28(21(29)13-24)10-8-16(15)11-17/h3-6,11-12,14H,7-10,13,25H2,1-2H3
InChIKeyYYJKQAAXQHCDLE-UHFFFAOYSA-N
XLogP4.56
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone?
The IUPAC name of 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone (CID 67472723) is 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone.
What is the SMILES notation for 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone?
The canonical SMILES for 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone is CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C(=O)CBr)CC4)s2)cc1N.
What is the InChIKey of 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone?
The InChIKey is YYJKQAAXQHCDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2S/c1-14(2)30-20-6-5-18(12-19(20)25)23-27-26-22(31-23)17-4-3-15-7-9-28(21(29)13-24)10-8-16(15)11-17/h3-6,11-12,14H,7-10,13,25H2,1-2H3.
What are the key properties of 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone?
1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone has a molecular weight of 501.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-bromoethanone is sourced from PubChem (CID 67472723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).