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

C25H33N5O3S — CID 131954164

IUPAC3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
SMILESO=C(CCSC1NC(=O)C2CCCCC2N1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C25H33N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-3,6-7,17-20,25,27H,4-5,8-15H2,(H,26,31)(H,28,32)
InChIKeyWYVIUCXCZOOXAF-UHFFFAOYSA-N
MW483.64 g/mol
LogP3.56
Rot. Bonds7

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

3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide (PubChem CID 131954164) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
PubChem CID131954164
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
SMILESO=C(CCSC1NC(=O)C2CCCCC2N1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C25H33N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-3,6-7,17-20,25,27H,4-5,8-15H2,(H,26,31)(H,28,32)
InChIKeyWYVIUCXCZOOXAF-UHFFFAOYSA-N
XLogP3.56
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The IUPAC name of 3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide (CID 131954164) is 3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide.
What is the SMILES notation for 3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The canonical SMILES for 3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide is O=C(CCSC1NC(=O)C2CCCCC2N1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of 3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The InChIKey is WYVIUCXCZOOXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-3,6-7,17-20,25,27H,4-5,8-15H2,(H,26,31)(H,28,32).
What are the key properties of 3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide has a molecular weight of 483.64 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide is sourced from PubChem (CID 131954164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).