3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H23ClFN5O3S — CID 140682724

IUPAC3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESNC(=O)CCSc1nc2ccccc2c(=O)n1C1CCC(c2nnc(-c3ccc(F)c(Cl)c3)o2)CC1
InChIInChI=1S/C25H23ClFN5O3S/c26-18-13-15(7-10-19(18)27)23-31-30-22(35-23)14-5-8-16(9-6-14)32-24(34)17-3-1-2-4-20(17)29-25(32)36-12-11-21(28)33/h1-4,7,10,13-14,16H,5-6,8-9,11-12H2,(H2,28,33)
InChIKeyDDCROUOSTKLIKP-UHFFFAOYSA-N
MW528.01 g/mol
LogP5.11
Rot. Bonds7

About 3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 140682724) has the molecular formula C25H23ClFN5O3S and a molecular weight of 528.01 g/mol. Its IUPAC name is 3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID140682724
Molecular FormulaC25H23ClFN5O3S
Molecular Weight528.01 g/mol
Exact Mass527.12
IUPAC Name3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESNC(=O)CCSc1nc2ccccc2c(=O)n1C1CCC(c2nnc(-c3ccc(F)c(Cl)c3)o2)CC1
InChIInChI=1S/C25H23ClFN5O3S/c26-18-13-15(7-10-19(18)27)23-31-30-22(35-23)14-5-8-16(9-6-14)32-24(34)17-3-1-2-4-20(17)29-25(32)36-12-11-21(28)33/h1-4,7,10,13-14,16H,5-6,8-9,11-12H2,(H2,28,33)
InChIKeyDDCROUOSTKLIKP-UHFFFAOYSA-N
XLogP5.11
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.01
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of 3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 140682724) is 3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for 3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for 3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is NC(=O)CCSc1nc2ccccc2c(=O)n1C1CCC(c2nnc(-c3ccc(F)c(Cl)c3)o2)CC1.
What is the InChIKey of 3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is DDCROUOSTKLIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3S/c26-18-13-15(7-10-19(18)27)23-31-30-22(35-23)14-5-8-16(9-6-14)32-24(34)17-3-1-2-4-20(17)29-25(32)36-12-11-21(28)33/h1-4,7,10,13-14,16H,5-6,8-9,11-12H2,(H2,28,33).
What are the key properties of 3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 528.01 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 140682724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).