[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium

C27H30N9O4S2+ — CID 159571927

About [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium

[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium (PubChem CID 159571927) has the molecular formula C27H30N9O4S2+ and a molecular weight of 608.73 g/mol. Its IUPAC name is [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
• PubChem CID: 159571927
• Molecular Formula: C27H30N9O4S2+
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.19
• IUPAC Name: [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
• SMILES: NC(=O)c1c(Cc2ncc(-c3csc4c(=O)cc(N5CCOCC5)oc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ncnc12
• InChI: InChI=1S/C27H29N9O4S2/c28-15-3-1-2-4-16(15)33-27-34-17(22(25(29)38)26-31-13-32-36(26)27)9-20-30-11-19(42-20)14-12-41-24-18(37)10-21(40-23(14)24)35-5-7-39-8-6-35/h10-13,15-16H,1-9,28H2,(H2,29,38)(H,33,34)/p+1/t15-,16+/m1/s1
• InChIKey: MHXSSLQNXOQNDD-CVEARBPZSA-O
• XLogP: 1.91
• TPSA: 181.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium (CID 159571927) is [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium.

What is the SMILES notation for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The canonical SMILES for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium is NC(=O)c1c(Cc2ncc(-c3csc4c(=O)cc(N5CCOCC5)oc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ncnc12.

What is the InChIKey of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The InChIKey is MHXSSLQNXOQNDD-CVEARBPZSA-O. The full InChI is InChI=1S/C27H29N9O4S2/c28-15-3-1-2-4-16(15)33-27-34-17(22(25(29)38)26-31-13-32-36(26)27)9-20-30-11-19(42-20)14-12-41-24-18(37)10-21(40-23(14)24)35-5-7-39-8-6-35/h10-13,15-16H,1-9,28H2,(H2,29,38)(H,33,34)/p+1/t15-,16+/m1/s1.

What are the key properties of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium has a molecular weight of 608.73 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium is sourced from PubChem (CID 159571927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).