N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide

C24H25N7O6S — CID 172588517

About N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide (PubChem CID 172588517) has the molecular formula C24H25N7O6S and a molecular weight of 539.57 g/mol. Its IUPAC name is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide
• PubChem CID: 172588517
• Molecular Formula: C24H25N7O6S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.16
• IUPAC Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide
• SMILES: COc1cccnc1-c1cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc(=O)c1O[C@H]1CCC[C@@H](OC)C1
• InChI: InChI=1S/C24H25N7O6S/c1-34-13-5-3-6-14(11-13)36-20-15(19-16(35-2)7-4-9-26-19)12-17(37-22(20)33)21(32)28-23-29-30-24(38-23)31-18(25)8-10-27-31/h4,7-10,12-14H,3,5-6,11,25H2,1-2H3,(H,28,29,32)/t13-,14+/m1/s1
• InChIKey: NWICFUMHLVKYOK-KGLIPLIRSA-N
• XLogP: 2.92
• TPSA: 169.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
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]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide (CID 172588517) is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide.

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

The canonical SMILES for N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide is COc1cccnc1-c1cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc(=O)c1O[C@H]1CCC[C@@H](OC)C1.

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

The InChIKey is NWICFUMHLVKYOK-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H25N7O6S/c1-34-13-5-3-6-14(11-13)36-20-15(19-16(35-2)7-4-9-26-19)12-17(37-22(20)33)21(32)28-23-29-30-24(38-23)31-18(25)8-10-27-31/h4,7-10,12-14H,3,5-6,11,25H2,1-2H3,(H,28,29,32)/t13-,14+/m1/s1.

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

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide has a molecular weight of 539.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 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]-5-[(1S,3R)-3-methoxycyclohexyl]oxy-4-(3-methoxy-2-pyridinyl)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 172588517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).