[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone

C22H24N6O2S2 — CID 123786190

About [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone

[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone (PubChem CID 123786190) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone.

Molecular Properties

• Compound Name: [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone
• PubChem CID: 123786190
• Molecular Formula: C22H24N6O2S2
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.14
• IUPAC Name: [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone
• SMILES: CC1COCCN1C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)SNN5)c23)C1
• InChI: InChI=1S/C22H24N6O2S2/c1-12-10-30-7-6-28(12)22(29)13-2-4-15-17(8-13)31-21-19(15)20(23-11-24-21)25-14-3-5-16-18(9-14)32-27-26-16/h3,5,9,11-13,26-27H,2,4,6-8,10H2,1H3,(H,23,24,25)
• InChIKey: KCJMWVRTICOCCH-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone?

The IUPAC name of [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone (CID 123786190) is [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone.

What is the SMILES notation for [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone?

The canonical SMILES for [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone is CC1COCCN1C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)SNN5)c23)C1.

What is the InChIKey of [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone?

The InChIKey is KCJMWVRTICOCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-12-10-30-7-6-28(12)22(29)13-2-4-15-17(8-13)31-21-19(15)20(23-11-24-21)25-14-3-5-16-18(9-14)32-27-26-16/h3,5,9,11-13,26-27H,2,4,6-8,10H2,1H3,(H,23,24,25).

What are the key properties of [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone?

[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone has a molecular weight of 468.61 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 123786190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).