3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine

C18H21N3S2 — CID 71006853

About 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine

3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine (PubChem CID 71006853) has the molecular formula C18H21N3S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine
• PubChem CID: 71006853
• Molecular Formula: C18H21N3S2
• Molecular Weight: 343.52 g/mol
• Exact Mass: 343.12
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine
• SMILES: CC(C)N1CCCc2c(sc(N)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C18H21N3S2/c1-11(2)21-9-5-6-12-15(10-21)22-17(19)16(12)18-20-13-7-3-4-8-14(13)23-18/h3-4,7-8,11H,5-6,9-10,19H2,1-2H3
• InChIKey: KTGRFBBHAXBWHQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 42.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.52
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine (CID 71006853) is 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine is CC(C)N1CCCc2c(sc(N)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine?

The InChIKey is KTGRFBBHAXBWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S2/c1-11(2)21-9-5-6-12-15(10-21)22-17(19)16(12)18-20-13-7-3-4-8-14(13)23-18/h3-4,7-8,11H,5-6,9-10,19H2,1-2H3.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine?

3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine has a molecular weight of 343.52 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-amine is sourced from PubChem (CID 71006853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).