(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone

C21H21N5O3S3 — CID 22710061

About (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone

(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 22710061) has the molecular formula C21H21N5O3S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
• PubChem CID: 22710061
• Molecular Formula: C21H21N5O3S3
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.08
• IUPAC Name: (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
• SMILES: C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(N)C5)CC3)sc2c1
• InChI: InChI=1S/C21H21N5O3S3/c1-2-13-3-4-14-10-19(30-16(14)9-13)32(28,29)26-7-5-25(6-8-26)21(27)20-24-15-11-18(22)23-12-17(15)31-20/h1,3-4,9-10,18,23H,5-8,11-12,22H2
• InChIKey: DJMMBNSLSOPFSO-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?

The IUPAC name of (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone (CID 22710061) is (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone.

What is the SMILES notation for (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?

The canonical SMILES for (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(N)C5)CC3)sc2c1.

What is the InChIKey of (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?

The InChIKey is DJMMBNSLSOPFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S3/c1-2-13-3-4-14-10-19(30-16(14)9-13)32(28,29)26-7-5-25(6-8-26)21(27)20-24-15-11-18(22)23-12-17(15)31-20/h1,3-4,9-10,18,23H,5-8,11-12,22H2.

What are the key properties of (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?

(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 487.63 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 22710061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).