methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate

C23H31N3O6S2 — CID 142588084

About methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate

methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate (PubChem CID 142588084) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate
• PubChem CID: 142588084
• Molecular Formula: C23H31N3O6S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.17
• IUPAC Name: methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate
• SMILES: COC(=O)c1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2ncc(C3(O)CCCC3)s2)c(C(C)C)c1
• InChI: InChI=1S/C23H31N3O6S2/c1-13(2)16-10-15(20(27)32-5)11-17(14(3)4)19(16)25-21(28)26-34(30,31)22-24-12-18(33-22)23(29)8-6-7-9-23/h10-14,29H,6-9H2,1-5H3,(H2,25,26,28)
• InChIKey: RPPHOGNQGFYTLW-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate?

The IUPAC name of methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate (CID 142588084) is methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate.

What is the SMILES notation for methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate?

The canonical SMILES for methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate is COC(=O)c1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2ncc(C3(O)CCCC3)s2)c(C(C)C)c1.

What is the InChIKey of methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate?

The InChIKey is RPPHOGNQGFYTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-13(2)16-10-15(20(27)32-5)11-17(14(3)4)19(16)25-21(28)26-34(30,31)22-24-12-18(33-22)23(29)8-6-7-9-23/h10-14,29H,6-9H2,1-5H3,(H2,25,26,28).

What are the key properties of methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate?

methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate has a molecular weight of 509.65 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonylcarbamoylamino]-3,5-di(propan-2-yl)benzoate is sourced from PubChem (CID 142588084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).