3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide

C27H31N5O3S — CID 144584551

IUPAC3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide
SMILESO=C(CCSc1nc2c(c(=O)[nH]1)CCCC2)NC1CC12CCC(c1nnc(-c3ccccc3)o1)CC2
InChIInChI=1S/C27H31N5O3S/c33-22(12-15-36-26-28-20-9-5-4-8-19(20)23(34)30-26)29-21-16-27(21)13-10-18(11-14-27)25-32-31-24(35-25)17-6-2-1-3-7-17/h1-3,6-7,18,21H,4-5,8-16H2,(H,29,33)(H,28,30,34)
InChIKeyQLVADXYZMMWDGU-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.41
Rot. Bonds7

About 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide

3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide (PubChem CID 144584551) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide
PubChem CID144584551
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide
SMILESO=C(CCSc1nc2c(c(=O)[nH]1)CCCC2)NC1CC12CCC(c1nnc(-c3ccccc3)o1)CC2
InChIInChI=1S/C27H31N5O3S/c33-22(12-15-36-26-28-20-9-5-4-8-19(20)23(34)30-26)29-21-16-27(21)13-10-18(11-14-27)25-32-31-24(35-25)17-6-2-1-3-7-17/h1-3,6-7,18,21H,4-5,8-16H2,(H,29,33)(H,28,30,34)
InChIKeyQLVADXYZMMWDGU-UHFFFAOYSA-N
XLogP4.41
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide?
The IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide (CID 144584551) is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide.
What is the SMILES notation for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide?
The canonical SMILES for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide is O=C(CCSc1nc2c(c(=O)[nH]1)CCCC2)NC1CC12CCC(c1nnc(-c3ccccc3)o1)CC2.
What is the InChIKey of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide?
The InChIKey is QLVADXYZMMWDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c33-22(12-15-36-26-28-20-9-5-4-8-19(20)23(34)30-26)29-21-16-27(21)13-10-18(11-14-27)25-32-31-24(35-25)17-6-2-1-3-7-17/h1-3,6-7,18,21H,4-5,8-16H2,(H,29,33)(H,28,30,34).
What are the key properties of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide?
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide has a molecular weight of 505.64 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide is sourced from PubChem (CID 144584551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).