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

C25H26ClN5O6S — CID 171819019

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

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide (PubChem CID 171819019) has the molecular formula C25H26ClN5O6S and a molecular weight of 560.03 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide
• PubChem CID: 171819019
• Molecular Formula: C25H26ClN5O6S
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.13
• IUPAC Name: N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide
• SMILES: COCCOc1c(N[C@@H](COC)c2ccccc2)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
• InChI: InChI=1S/C25H26ClN5O6S/c1-31-10-9-16(26)20(31)23-29-30-25(38-23)28-22(32)19-13-17(21(24(33)37-19)36-12-11-34-2)27-18(14-35-3)15-7-5-4-6-8-15/h4-10,13,18,27H,11-12,14H2,1-3H3,(H,28,30,32)/t18-/m0/s1
• InChIKey: GTCYDEJITCMLOF-SFHVURJKSA-N
• XLogP: 4.23
• TPSA: 129.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide (CID 171819019) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-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-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide is COCCOc1c(N[C@@H](COC)c2ccccc2)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]-5-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide?

The InChIKey is GTCYDEJITCMLOF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClN5O6S/c1-31-10-9-16(26)20(31)23-29-30-25(38-23)28-22(32)19-13-17(21(24(33)37-19)36-12-11-34-2)27-18(14-35-3)15-7-5-4-6-8-15/h4-10,13,18,27H,11-12,14H2,1-3H3,(H,28,30,32)/t18-/m0/s1.

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

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide has a molecular weight of 560.03 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).