N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide

C22H21N7O6S — CID 172587752

IUPACN-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
SMILESCOCCOc1c(Nc2ccccc2)cc(C(=O)Nc2nnc(-n3nccc3NC(C)=O)s2)oc1=O
InChIInChI=1S/C22H21N7O6S/c1-13(30)24-17-8-9-23-29(17)22-28-27-21(36-22)26-19(31)16-12-15(25-14-6-4-3-5-7-14)18(20(32)35-16)34-11-10-33-2/h3-9,12,25H,10-11H2,1-2H3,(H,24,30)(H,26,27,31)
InChIKeyMOSDHOSFDNLGEZ-UHFFFAOYSA-N
MW511.52 g/mol
LogP2.66
Rot. Bonds10

About N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide

N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide (PubChem CID 172587752) has the molecular formula C22H21N7O6S and a molecular weight of 511.52 g/mol. Its IUPAC name is N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
PubChem CID172587752
Molecular FormulaC22H21N7O6S
Molecular Weight511.52 g/mol
Exact Mass511.13
IUPAC NameN-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
SMILESCOCCOc1c(Nc2ccccc2)cc(C(=O)Nc2nnc(-n3nccc3NC(C)=O)s2)oc1=O
InChIInChI=1S/C22H21N7O6S/c1-13(30)24-17-8-9-23-29(17)22-28-27-21(36-22)26-19(31)16-12-15(25-14-6-4-3-5-7-14)18(20(32)35-16)34-11-10-33-2/h3-9,12,25H,10-11H2,1-2H3,(H,24,30)(H,26,27,31)
InChIKeyMOSDHOSFDNLGEZ-UHFFFAOYSA-N
XLogP2.66
TPSA162.50 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide?
The IUPAC name of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide (CID 172587752) is N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide.
What is the SMILES notation for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide?
The canonical SMILES for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide is COCCOc1c(Nc2ccccc2)cc(C(=O)Nc2nnc(-n3nccc3NC(C)=O)s2)oc1=O.
What is the InChIKey of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide?
The InChIKey is MOSDHOSFDNLGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O6S/c1-13(30)24-17-8-9-23-29(17)22-28-27-21(36-22)26-19(31)16-12-15(25-14-6-4-3-5-7-14)18(20(32)35-16)34-11-10-33-2/h3-9,12,25H,10-11H2,1-2H3,(H,24,30)(H,26,27,31).
What are the key properties of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide?
N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide has a molecular weight of 511.52 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 172587752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).