N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H26F2N4O4S — CID 3957854

IUPACN-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccccc1OC(F)F
InChIInChI=1S/C24H26F2N4O4S/c25-23(26)34-20-9-4-3-8-19(20)27-21(31)16-35-24-28-18-7-2-1-6-17(18)22(32)30(24)11-5-10-29-12-14-33-15-13-29/h1-4,6-9,23H,5,10-16H2,(H,27,31)
InChIKeyOIULVXOBOLYKGC-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.45
Rot. Bonds10

About N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3957854) has the molecular formula C24H26F2N4O4S and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3957854
Molecular FormulaC24H26F2N4O4S
Molecular Weight504.56 g/mol
Exact Mass504.16
IUPAC NameN-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccccc1OC(F)F
InChIInChI=1S/C24H26F2N4O4S/c25-23(26)34-20-9-4-3-8-19(20)27-21(31)16-35-24-28-18-7-2-1-6-17(18)22(32)30(24)11-5-10-29-12-14-33-15-13-29/h1-4,6-9,23H,5,10-16H2,(H,27,31)
InChIKeyOIULVXOBOLYKGC-UHFFFAOYSA-N
XLogP3.45
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3957854) is N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccccc1OC(F)F.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is OIULVXOBOLYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4S/c25-23(26)34-20-9-4-3-8-19(20)27-21(31)16-35-24-28-18-7-2-1-6-17(18)22(32)30(24)11-5-10-29-12-14-33-15-13-29/h1-4,6-9,23H,5,10-16H2,(H,27,31).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 504.56 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3957854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).