5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine

C22H27N7OS3 — CID 166554531

About 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine

5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine (PubChem CID 166554531) has the molecular formula C22H27N7OS3 and a molecular weight of 501.71 g/mol. Its IUPAC name is 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine.

Molecular Properties

• Compound Name: 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine
• PubChem CID: 166554531
• Molecular Formula: C22H27N7OS3
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.14
• IUPAC Name: 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine
• SMILES: CNc1nc2ccc(NSc3cccs3)cc2s1.NCCN1CCCn2nc(C=O)cc2C1
• InChI: InChI=1S/C12H11N3S3.C10H16N4O/c1-13-12-14-9-5-4-8(7-10(9)17-12)15-18-11-3-2-6-16-11;11-2-5-13-3-1-4-14-10(7-13)6-9(8-15)12-14/h2-7,15H,1H3,(H,13,14);6,8H,1-5,7,11H2
• InChIKey: PMQRONXJSHDAEU-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 101.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine?

The IUPAC name of 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine (CID 166554531) is 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine.

What is the SMILES notation for 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine?

The canonical SMILES for 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine is CNc1nc2ccc(NSc3cccs3)cc2s1.NCCN1CCCn2nc(C=O)cc2C1.

What is the InChIKey of 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine?

The InChIKey is PMQRONXJSHDAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S3.C10H16N4O/c1-13-12-14-9-5-4-8(7-10(9)17-12)15-18-11-3-2-6-16-11;11-2-5-13-3-1-4-14-10(7-13)6-9(8-15)12-14/h2-7,15H,1H3,(H,13,14);6,8H,1-5,7,11H2.

What are the key properties of 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine?

5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine has a molecular weight of 501.71 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 166554531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).