[(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium

C26H30N7O5S+ — CID 159940763

About [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium

[(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium (PubChem CID 159940763) has the molecular formula C26H30N7O5S+ and a molecular weight of 552.64 g/mol. Its IUPAC name is [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium
• PubChem CID: 159940763
• Molecular Formula: C26H30N7O5S+
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.20
• IUPAC Name: [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium
• SMILES: NC(=O)c1ncc(N[C@H]2CCCC[C@H]2[NH3+])cc1Nc1cc(-c2coc3c(=O)cc(N4CCOCC4)sc23)no1
• InChI: InChI=1S/C26H29N7O5S/c27-16-3-1-2-4-17(16)30-14-9-19(23(26(28)35)29-12-14)31-21-10-18(32-38-21)15-13-37-24-20(34)11-22(39-25(15)24)33-5-7-36-8-6-33/h9-13,16-17,30-31H,1-8,27H2,(H2,28,35)/p+1/t16-,17+/m1/s1
• InChIKey: OAVPXPVMDCEDJU-SJORKVTESA-O
• XLogP: 2.55
• TPSA: 176.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium?

The IUPAC name of [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium (CID 159940763) is [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium.

What is the SMILES notation for [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium?

The canonical SMILES for [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium is NC(=O)c1ncc(N[C@H]2CCCC[C@H]2[NH3+])cc1Nc1cc(-c2coc3c(=O)cc(N4CCOCC4)sc23)no1.

What is the InChIKey of [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium?

The InChIKey is OAVPXPVMDCEDJU-SJORKVTESA-O. The full InChI is InChI=1S/C26H29N7O5S/c27-16-3-1-2-4-17(16)30-14-9-19(23(26(28)35)29-12-14)31-21-10-18(32-38-21)15-13-37-24-20(34)11-22(39-25(15)24)33-5-7-36-8-6-33/h9-13,16-17,30-31H,1-8,27H2,(H2,28,35)/p+1/t16-,17+/m1/s1.

What are the key properties of [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium?

[(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium has a molecular weight of 552.64 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium is sourced from PubChem (CID 159940763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).