N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide

C25H32FN5O3S — CID 131954168

IUPACN-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide
SMILESO=C(CCSC1NC(=O)C2CCCCC2N1)NC1CCC(c2nnc(-c3cccc(F)c3)o2)CC1
InChIInChI=1S/C25H32FN5O3S/c26-17-5-3-4-16(14-17)24-31-30-23(34-24)15-8-10-18(11-9-15)27-21(32)12-13-35-25-28-20-7-2-1-6-19(20)22(33)29-25/h3-5,14-15,18-20,25,28H,1-2,6-13H2,(H,27,32)(H,29,33)
InChIKeyRZZMVPJSVCRERQ-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.70
Rot. Bonds7

About N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide

N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 131954168) has the molecular formula C25H32FN5O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID131954168
Molecular FormulaC25H32FN5O3S
Molecular Weight501.63 g/mol
Exact Mass501.22
IUPAC NameN-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide
SMILESO=C(CCSC1NC(=O)C2CCCCC2N1)NC1CCC(c2nnc(-c3cccc(F)c3)o2)CC1
InChIInChI=1S/C25H32FN5O3S/c26-17-5-3-4-16(14-17)24-31-30-23(34-24)15-8-10-18(11-9-15)27-21(32)12-13-35-25-28-20-7-2-1-6-19(20)22(33)29-25/h3-5,14-15,18-20,25,28H,1-2,6-13H2,(H,27,32)(H,29,33)
InChIKeyRZZMVPJSVCRERQ-UHFFFAOYSA-N
XLogP3.70
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide (CID 131954168) is N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide is O=C(CCSC1NC(=O)C2CCCCC2N1)NC1CCC(c2nnc(-c3cccc(F)c3)o2)CC1.
What is the InChIKey of N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is RZZMVPJSVCRERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3S/c26-17-5-3-4-16(14-17)24-31-30-23(34-24)15-8-10-18(11-9-15)27-21(32)12-13-35-25-28-20-7-2-1-6-19(20)22(33)29-25/h3-5,14-15,18-20,25,28H,1-2,6-13H2,(H,27,32)(H,29,33).
What are the key properties of N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 501.63 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 131954168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).