2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one

C16H15ClN4O2S — CID 146025376

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C16H15ClN4O2S/c1-9(2)12-7-13(22)19-16(18-12)24-8-14-20-21-15(23-14)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3,(H,18,19,22)
InChIKeyUWYCWPVCKGACLX-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.89
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 146025376) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID146025376
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C16H15ClN4O2S/c1-9(2)12-7-13(22)19-16(18-12)24-8-14-20-21-15(23-14)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3,(H,18,19,22)
InChIKeyUWYCWPVCKGACLX-UHFFFAOYSA-N
XLogP3.89
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 174233589
4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 172774535
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797619
2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
2-(4-bromophenyl)-5-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 16506611
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 653645
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706588
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172744451
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104448
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135543455

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one (CID 146025376) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is UWYCWPVCKGACLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-9(2)12-7-13(22)19-16(18-12)24-8-14-20-21-15(23-14)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3,(H,18,19,22).
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 362.84 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 146025376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).