5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one

C32H32N8O4S — CID 123651386

IUPAC5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(-c3nc(NC4CC(=O)N(C5CC5)C4)no3)cc2Oc2ccc(-c3nnc(C(C)C)s3)cc2)c(=O)[nH]n1
InChIInChI=1S/C32H32N8O4S/c1-17(2)30-37-38-31(45-30)19-6-10-25(11-7-19)43-26-14-21(5-4-20(26)13-22-12-18(3)35-36-28(22)42)29-34-32(39-44-29)33-23-15-27(41)40(16-23)24-8-9-24/h4-7,10-12,14,17,23-24H,8-9,13,15-16H2,1-3H3,(H,33,39)(H,36,42)
InChIKeyGOWUSSKXUMFIKD-UHFFFAOYSA-N
MW624.73 g/mol
LogP5.33
Rot. Bonds10

About 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one

5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one (PubChem CID 123651386) has the molecular formula C32H32N8O4S and a molecular weight of 624.73 g/mol. Its IUPAC name is 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one
PubChem CID123651386
Molecular FormulaC32H32N8O4S
Molecular Weight624.73 g/mol
Exact Mass624.23
IUPAC Name5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(-c3nc(NC4CC(=O)N(C5CC5)C4)no3)cc2Oc2ccc(-c3nnc(C(C)C)s3)cc2)c(=O)[nH]n1
InChIInChI=1S/C32H32N8O4S/c1-17(2)30-37-38-31(45-30)19-6-10-25(11-7-19)43-26-14-21(5-4-20(26)13-22-12-18(3)35-36-28(22)42)29-34-32(39-44-29)33-23-15-27(41)40(16-23)24-8-9-24/h4-7,10-12,14,17,23-24H,8-9,13,15-16H2,1-3H3,(H,33,39)(H,36,42)
InChIKeyGOWUSSKXUMFIKD-UHFFFAOYSA-N
XLogP5.33
TPSA152.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one (CID 123651386) is 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one is Cc1cc(Cc2ccc(-c3nc(NC4CC(=O)N(C5CC5)C4)no3)cc2Oc2ccc(-c3nnc(C(C)C)s3)cc2)c(=O)[nH]n1.
What is the InChIKey of 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one?
The InChIKey is GOWUSSKXUMFIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O4S/c1-17(2)30-37-38-31(45-30)19-6-10-25(11-7-19)43-26-14-21(5-4-20(26)13-22-12-18(3)35-36-28(22)42)29-34-32(39-44-29)33-23-15-27(41)40(16-23)24-8-9-24/h4-7,10-12,14,17,23-24H,8-9,13,15-16H2,1-3H3,(H,33,39)(H,36,42).
What are the key properties of 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one?
5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one has a molecular weight of 624.73 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 123651386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).