N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C24H20N6OS2 — CID 87403174

About N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 87403174) has the molecular formula C24H20N6OS2 and a molecular weight of 472.60 g/mol. Its IUPAC name is N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• PubChem CID: 87403174
• Molecular Formula: C24H20N6OS2
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.11
• IUPAC Name: N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1nc2ccc(Sc3cnc4ncc(NCc5ccccc5)cn34)cc2s1)C1CC1
• InChI: InChI=1S/C24H20N6OS2/c31-22(16-6-7-16)29-24-28-19-9-8-18(10-20(19)33-24)32-21-13-27-23-26-12-17(14-30(21)23)25-11-15-4-2-1-3-5-15/h1-5,8-10,12-14,16,25H,6-7,11H2,(H,28,29,31)
• InChIKey: GNFMKQRXUGNLHY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 87403174) is N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2ccc(Sc3cnc4ncc(NCc5ccccc5)cn34)cc2s1)C1CC1.

What is the InChIKey of N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The InChIKey is GNFMKQRXUGNLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS2/c31-22(16-6-7-16)29-24-28-19-9-8-18(10-20(19)33-24)32-21-13-27-23-26-12-17(14-30(21)23)25-11-15-4-2-1-3-5-15/h1-5,8-10,12-14,16,25H,6-7,11H2,(H,28,29,31).

What are the key properties of N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 472.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 87403174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).