N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide

C24H24N6O7S — CID 172588664

About N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide (PubChem CID 172588664) has the molecular formula C24H24N6O7S and a molecular weight of 540.56 g/mol. Its IUPAC name is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide
• PubChem CID: 172588664
• Molecular Formula: C24H24N6O7S
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc(=O)c1O[C@@H]1CCC[C@H]1O
• InChI: InChI=1S/C24H24N6O7S/c1-34-15-7-4-8-16(35-2)19(15)12-11-17(37-22(33)20(12)36-14-6-3-5-13(14)31)21(32)27-23-28-29-24(38-23)30-18(25)9-10-26-30/h4,7-11,13-14,31H,3,5-6,25H2,1-2H3,(H,27,28,32)/t13-,14-/m1/s1
• InChIKey: QWQDGXVYYKHZTD-ZIAGYGMSSA-N
• XLogP: 2.49
• TPSA: 176.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide (CID 172588664) is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide.

What is the SMILES notation for N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc(=O)c1O[C@@H]1CCC[C@H]1O.

What is the InChIKey of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide?

The InChIKey is QWQDGXVYYKHZTD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C24H24N6O7S/c1-34-15-7-4-8-16(35-2)19(15)12-11-17(37-22(33)20(12)36-14-6-3-5-13(14)31)21(32)27-23-28-29-24(38-23)30-18(25)9-10-26-30/h4,7-11,13-14,31H,3,5-6,25H2,1-2H3,(H,27,28,32)/t13-,14-/m1/s1.

What are the key properties of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide?

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 172588664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).