N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

About N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 3928332) has the molecular formula C23H23F2N3O3S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name	N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
PubChem CID	3928332
Molecular Formula	C23H23F2N3O3S2
Molecular Weight	491.59 g/mol
Exact Mass	491.11
IUPAC Name	N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILES	C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CCCCC3
InChI	InChI=1S/C23H23F2N3O3S2/c1-2-12-28-21(30)19-16-6-4-3-5-7-17(16)33-20(19)27-23(28)32-13-18(29)26-14-8-10-15(11-9-14)31-22(24)25/h2,8-11,22H,1,3-7,12-13H2,(H,26,29)
InChIKey	FVJSNBBYWNJTKD-UHFFFAOYSA-N
XLogP	5.25
TPSA	73.22 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 3928332) is N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CCCCC3.

What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The InChIKey is FVJSNBBYWNJTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3S2/c1-2-12-28-21(30)19-16-6-4-3-5-7-17(16)33-20(19)27-23(28)32-13-18(29)26-14-8-10-15(11-9-14)31-22(24)25/h2,8-11,22H,1,3-7,12-13H2,(H,26,29).

What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 491.59 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 3928332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).