N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide

C26H28N6O7S2 — CID 172588801

About N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide (PubChem CID 172588801) has the molecular formula C26H28N6O7S2 and a molecular weight of 600.68 g/mol. Its IUPAC name is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-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-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide
• PubChem CID: 172588801
• Molecular Formula: C26H28N6O7S2
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.15
• IUPAC Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc(=O)c1OC[C@@H](O)C1CCSCC1
• InChI: InChI=1S/C26H28N6O7S2/c1-36-17-4-3-5-18(37-2)21(17)15-12-19(23(34)29-25-30-31-26(41-25)32-20(27)6-9-28-32)39-24(35)22(15)38-13-16(33)14-7-10-40-11-8-14/h3-6,9,12,14,16,33H,7-8,10-11,13,27H2,1-2H3,(H,29,30,34)/t16-/m1/s1
• InChIKey: DVQRPVYEYHYEME-MRXNPFEDSA-N
• XLogP: 3.08
• TPSA: 176.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-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-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide (CID 172588801) is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-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-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-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-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc(=O)c1OC[C@@H](O)C1CCSCC1.

What is the InChIKey of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide?

The InChIKey is DVQRPVYEYHYEME-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28N6O7S2/c1-36-17-4-3-5-18(37-2)21(17)15-12-19(23(34)29-25-30-31-26(41-25)32-20(27)6-9-28-32)39-24(35)22(15)38-13-16(33)14-7-10-40-11-8-14/h3-6,9,12,14,16,33H,7-8,10-11,13,27H2,1-2H3,(H,29,30,34)/t16-/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-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide?

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide has a molecular weight of 600.68 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 14 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-[(2S)-2-hydroxy-2-(thian-4-yl)ethoxy]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 172588801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).