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

C16H16ClN5O5S — CID 171819079

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

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(2-hydroxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 171819079) has the molecular formula C16H16ClN5O5S and a molecular weight of 425.85 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(2-hydroxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(2-hydroxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide
• PubChem CID: 171819079
• Molecular Formula: C16H16ClN5O5S
• Molecular Weight: 425.85 g/mol
• Exact Mass: 425.06
• IUPAC Name: N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(2-hydroxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide
• SMILES: COc1c(NCCO)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
• InChI: InChI=1S/C16H16ClN5O5S/c1-22-5-3-8(17)11(22)14-20-21-16(28-14)19-13(24)10-7-9(18-4-6-23)12(26-2)15(25)27-10/h3,5,7,18,23H,4,6H2,1-2H3,(H,19,21,24)
• InChIKey: NAOWRGVTSVHFPA-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 131.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.85
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(2-hydroxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide (CID 171819079) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(2-hydroxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide.

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

The canonical SMILES for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(2-hydroxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide is COc1c(NCCO)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O.

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

The InChIKey is NAOWRGVTSVHFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O5S/c1-22-5-3-8(17)11(22)14-20-21-16(28-14)19-13(24)10-7-9(18-4-6-23)12(26-2)15(25)27-10/h3,5,7,18,23H,4,6H2,1-2H3,(H,19,21,24).

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

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-(2-hydroxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 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]-4-(2-hydroxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).