3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide

C24H24N6O3S — CID 131954173

IUPAC3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
SMILESO=C(CCSC1=NC(=O)C2C=CC=CC2=N1)NC1CCC(c2nnc(-c3ccncc3)o2)CC1
InChIInChI=1S/C24H24N6O3S/c31-20(11-14-34-24-27-19-4-2-1-3-18(19)21(32)28-24)26-17-7-5-15(6-8-17)22-29-30-23(33-22)16-9-12-25-13-10-16/h1-4,9-10,12-13,15,17-18H,5-8,11,14H2,(H,26,31)
InChIKeyGTNMWOZBELOKEY-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.48
Rot. Bonds6

About 3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide

3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide (PubChem CID 131954173) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
PubChem CID131954173
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
SMILESO=C(CCSC1=NC(=O)C2C=CC=CC2=N1)NC1CCC(c2nnc(-c3ccncc3)o2)CC1
InChIInChI=1S/C24H24N6O3S/c31-20(11-14-34-24-27-19-4-2-1-3-18(19)21(32)28-24)26-17-7-5-15(6-8-17)22-29-30-23(33-22)16-9-12-25-13-10-16/h1-4,9-10,12-13,15,17-18H,5-8,11,14H2,(H,26,31)
InChIKeyGTNMWOZBELOKEY-UHFFFAOYSA-N
XLogP3.48
TPSA122.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The IUPAC name of 3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide (CID 131954173) is 3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide.
What is the SMILES notation for 3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The canonical SMILES for 3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide is O=C(CCSC1=NC(=O)C2C=CC=CC2=N1)NC1CCC(c2nnc(-c3ccncc3)o2)CC1.
What is the InChIKey of 3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The InChIKey is GTNMWOZBELOKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c31-20(11-14-34-24-27-19-4-2-1-3-18(19)21(32)28-24)26-17-7-5-15(6-8-17)22-29-30-23(33-22)16-9-12-25-13-10-16/h1-4,9-10,12-13,15,17-18H,5-8,11,14H2,(H,26,31).
What are the key properties of 3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide has a molecular weight of 476.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide is sourced from PubChem (CID 131954173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).