N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide

C18H16FN7O2S2 — CID 16882868

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESCCSc1nnc(NC(=O)CCn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)s1
InChIInChI=1S/C18H16FN7O2S2/c1-2-29-18-24-23-17(30-18)22-14(27)7-8-25-10-20-15-13(16(25)28)9-21-26(15)12-5-3-11(19)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,22,23,27)
InChIKeyAGPSMRXOBGJUCV-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.71
Rot. Bonds7

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide (PubChem CID 16882868) has the molecular formula C18H16FN7O2S2 and a molecular weight of 445.51 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
PubChem CID16882868
Molecular FormulaC18H16FN7O2S2
Molecular Weight445.51 g/mol
Exact Mass445.08
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESCCSc1nnc(NC(=O)CCn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)s1
InChIInChI=1S/C18H16FN7O2S2/c1-2-29-18-24-23-17(30-18)22-14(27)7-8-25-10-20-15-13(16(25)28)9-21-26(15)12-5-3-11(19)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,22,23,27)
InChIKeyAGPSMRXOBGJUCV-UHFFFAOYSA-N
XLogP2.71
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide (CID 16882868) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide is CCSc1nnc(NC(=O)CCn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The InChIKey is AGPSMRXOBGJUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O2S2/c1-2-29-18-24-23-17(30-18)22-14(27)7-8-25-10-20-15-13(16(25)28)9-21-26(15)12-5-3-11(19)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,22,23,27).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide has a molecular weight of 445.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide is sourced from PubChem (CID 16882868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).