[(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C22H25N5O5S2 — CID 129253658

About [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 129253658) has the molecular formula C22H25N5O5S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 129253658
• Molecular Formula: C22H25N5O5S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.13
• IUPAC Name: [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: Cc1cccc(Cc2csc(C(=O)c3cncnc3NC3CC[C@H](COS(N)(=O)=O)[C@H]3O)n2)c1
• InChI: InChI=1S/C22H25N5O5S2/c1-13-3-2-4-14(7-13)8-16-11-33-22(26-16)20(29)17-9-24-12-25-21(17)27-18-6-5-15(19(18)28)10-32-34(23,30)31/h2-4,7,9,11-12,15,18-19,28H,5-6,8,10H2,1H3,(H2,23,30,31)(H,24,25,27)/t15-,18?,19-/m1/s1
• InChIKey: MKUSHUINKBWFON-QYHYLKRQSA-N
• XLogP: 1.83
• TPSA: 157.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 129253658) is [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1cccc(Cc2csc(C(=O)c3cncnc3NC3CC[C@H](COS(N)(=O)=O)[C@H]3O)n2)c1.

What is the InChIKey of [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is MKUSHUINKBWFON-QYHYLKRQSA-N. The full InChI is InChI=1S/C22H25N5O5S2/c1-13-3-2-4-14(7-13)8-16-11-33-22(26-16)20(29)17-9-24-12-25-21(17)27-18-6-5-15(19(18)28)10-32-34(23,30)31/h2-4,7,9,11-12,15,18-19,28H,5-6,8,10H2,1H3,(H2,23,30,31)(H,24,25,27)/t15-,18?,19-/m1/s1.

What are the key properties of [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 503.61 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 129253658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).