N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide

C25H17N7O3S — CID 108810853

IUPACN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)cnn1-c1ccc2ccccc2n1
InChIInChI=1S/C25H17N7O3S/c1-14-18(12-26-32(14)20-11-10-15-6-2-5-9-19(15)27-20)22(33)28-25-30-29-21(36-25)13-31-23(34)16-7-3-4-8-17(16)24(31)35/h2-12H,13H2,1H3,(H,28,30,33)
InChIKeyRXSCRXNBIQXDTG-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.63
Rot. Bonds5

About N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide (PubChem CID 108810853) has the molecular formula C25H17N7O3S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
PubChem CID108810853
Molecular FormulaC25H17N7O3S
Molecular Weight495.52 g/mol
Exact Mass495.11
IUPAC NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)cnn1-c1ccc2ccccc2n1
InChIInChI=1S/C25H17N7O3S/c1-14-18(12-26-32(14)20-11-10-15-6-2-5-9-19(15)27-20)22(33)28-25-30-29-21(36-25)13-31-23(34)16-7-3-4-8-17(16)24(31)35/h2-12H,13H2,1H3,(H,28,30,33)
InChIKeyRXSCRXNBIQXDTG-UHFFFAOYSA-N
XLogP3.63
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide (CID 108810853) is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)cnn1-c1ccc2ccccc2n1.
What is the InChIKey of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide?
The InChIKey is RXSCRXNBIQXDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N7O3S/c1-14-18(12-26-32(14)20-11-10-15-6-2-5-9-19(15)27-20)22(33)28-25-30-29-21(36-25)13-31-23(34)16-7-3-4-8-17(16)24(31)35/h2-12H,13H2,1H3,(H,28,30,33).
What are the key properties of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide?
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide has a molecular weight of 495.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 108810853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).