6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C26H28N6O2S2 — CID 90014681

About 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014681) has the molecular formula C26H28N6O2S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
• PubChem CID: 90014681
• Molecular Formula: C26H28N6O2S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.17
• IUPAC Name: 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
• SMILES: O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CC(N2CCCCC2)C1
• InChI: InChI=1S/C26H28N6O2S2/c33-25(32-12-17(13-32)31-8-2-1-3-9-31)15-4-6-18-20(10-15)35-24-22(18)23(27-14-28-24)29-16-5-7-19-21(11-16)36-26(34)30-19/h5,7,11,14-15,17H,1-4,6,8-10,12-13H2,(H,30,34)(H,27,28,29)
• InChIKey: FLAJOKHKWBLEKG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?

The IUPAC name of 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014681) is 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CC(N2CCCCC2)C1.

What is the InChIKey of 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?

The InChIKey is FLAJOKHKWBLEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S2/c33-25(32-12-17(13-32)31-8-2-1-3-9-31)15-4-6-18-20(10-15)35-24-22(18)23(27-14-28-24)29-16-5-7-19-21(11-16)36-26(34)30-19/h5,7,11,14-15,17H,1-4,6,8-10,12-13H2,(H,30,34)(H,27,28,29).

What are the key properties of 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?

6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 520.68 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 90014681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).