N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

C25H17ClFN5O3S — CID 177376226

IUPACN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESO=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C25H17ClFN5O3S/c26-16-8-5-14(6-9-16)13-35-25-32-31-24(36-25)28-22(33)19-11-15(7-10-20(19)27)12-21-17-3-1-2-4-18(17)23(34)30-29-21/h1-11H,12-13H2,(H,30,34)(H,28,31,33)
InChIKeyHOPYLNFVQXQLDJ-UHFFFAOYSA-N
MW521.96 g/mol
LogP4.99
Rot. Bonds7

About N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (PubChem CID 177376226) has the molecular formula C25H17ClFN5O3S and a molecular weight of 521.96 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
PubChem CID177376226
Molecular FormulaC25H17ClFN5O3S
Molecular Weight521.96 g/mol
Exact Mass521.07
IUPAC NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESO=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C25H17ClFN5O3S/c26-16-8-5-14(6-9-16)13-35-25-32-31-24(36-25)28-22(33)19-11-15(7-10-20(19)27)12-21-17-3-1-2-4-18(17)23(34)30-29-21/h1-11H,12-13H2,(H,30,34)(H,28,31,33)
InChIKeyHOPYLNFVQXQLDJ-UHFFFAOYSA-N
XLogP4.99
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.96
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 153339035
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 57406443
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethoxy)phenyl]-6-methylpyridine-3-carboxamide
CID 155353814
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N,N-dipropylbenzamide
CID 134297763
methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate
CID 69044484
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-methoxy-5-(2-methoxyphenyl)pyridine-4-carboxamide
CID 155342632
4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 118944553

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (CID 177376226) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is O=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The InChIKey is HOPYLNFVQXQLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O3S/c26-16-8-5-14(6-9-16)13-35-25-32-31-24(36-25)28-22(33)19-11-15(7-10-20(19)27)12-21-17-3-1-2-4-18(17)23(34)30-29-21/h1-11H,12-13H2,(H,30,34)(H,28,31,33).
What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide has a molecular weight of 521.96 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 177376226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).