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

C18H15F2N5O2S — CID 15988299

IUPACN-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(F)cc3F)nnc12
InChIInChI=1S/C18H15F2N5O2S/c1-24-17(27)16-13(7-8-28-16)25-14(22-23-18(24)25)3-2-4-15(26)21-12-6-5-10(19)9-11(12)20/h5-9H,2-4H2,1H3,(H,21,26)
InChIKeyMQILDGAJAHPAMV-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.88
Rot. Bonds5

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

N-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (PubChem CID 15988299) has the molecular formula C18H15F2N5O2S and a molecular weight of 403.41 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
PubChem CID15988299
Molecular FormulaC18H15F2N5O2S
Molecular Weight403.41 g/mol
Exact Mass403.09
IUPAC NameN-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(F)cc3F)nnc12
InChIInChI=1S/C18H15F2N5O2S/c1-24-17(27)16-13(7-8-28-16)25-14(22-23-18(24)25)3-2-4-15(26)21-12-6-5-10(19)9-11(12)20/h5-9H,2-4H2,1H3,(H,21,26)
InChIKeyMQILDGAJAHPAMV-UHFFFAOYSA-N
XLogP2.88
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.88
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)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (CID 15988299) is N-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is Cn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(F)cc3F)nnc12.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The InChIKey is MQILDGAJAHPAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2S/c1-24-17(27)16-13(7-8-28-16)25-14(22-23-18(24)25)3-2-4-15(26)21-12-6-5-10(19)9-11(12)20/h5-9H,2-4H2,1H3,(H,21,26).
What are the key properties of N-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
N-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide has a molecular weight of 403.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is sourced from PubChem (CID 15988299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).