N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide

C20H19F2N5O2S — CID 53367419

IUPACN-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
SMILESCC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(F)cc3F)nnc12
InChIInChI=1S/C20H19F2N5O2S/c1-11(2)10-26-19(29)18-15(7-8-30-18)27-16(24-25-20(26)27)5-6-17(28)23-14-4-3-12(21)9-13(14)22/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,28)
InChIKeyQVVLFDJLZSNLRA-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.61
Rot. Bonds6

About N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide

N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide (PubChem CID 53367419) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
PubChem CID53367419
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
SMILESCC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(F)cc3F)nnc12
InChIInChI=1S/C20H19F2N5O2S/c1-11(2)10-26-19(29)18-15(7-8-30-18)27-16(24-25-20(26)27)5-6-17(28)23-14-4-3-12(21)9-13(14)22/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,28)
InChIKeyQVVLFDJLZSNLRA-UHFFFAOYSA-N
XLogP3.61
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
The IUPAC name of N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide (CID 53367419) is N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide is CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(F)cc3F)nnc12.
What is the InChIKey of N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
The InChIKey is QVVLFDJLZSNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-11(2)10-26-19(29)18-15(7-8-30-18)27-16(24-25-20(26)27)5-6-17(28)23-14-4-3-12(21)9-13(14)22/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,28).
What are the key properties of N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide has a molecular weight of 431.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide is sourced from PubChem (CID 53367419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).