N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide

C17H18ClN5O5S — CID 171818890

About N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide (PubChem CID 171818890) has the molecular formula C17H18ClN5O5S and a molecular weight of 439.88 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
• PubChem CID: 171818890
• Molecular Formula: C17H18ClN5O5S
• Molecular Weight: 439.88 g/mol
• Exact Mass: 439.07
• IUPAC Name: N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
• SMILES: COCCNc1cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc(=O)c1OC
• InChI: InChI=1S/C17H18ClN5O5S/c1-23-6-4-9(18)12(23)15-21-22-17(29-15)20-14(24)11-8-10(19-5-7-26-2)13(27-3)16(25)28-11/h4,6,8,19H,5,7H2,1-3H3,(H,20,22,24)
• InChIKey: GKTUMLVTMXVNOI-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 120.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.88
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide (CID 171818890) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide.

What is the SMILES notation for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide is COCCNc1cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc(=O)c1OC.

What is the InChIKey of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The InChIKey is GKTUMLVTMXVNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O5S/c1-23-6-4-9(18)12(23)15-21-22-17(29-15)20-14(24)11-8-10(19-5-7-26-2)13(27-3)16(25)28-11/h4,6,8,19H,5,7H2,1-3H3,(H,20,22,24).

What are the key properties of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide has a molecular weight of 439.88 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171818890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).