N-[(4-fluorophenyl)methyl]-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

C19H18FN5O2S — CID 6618816

IUPACN-[(4-fluorophenyl)methyl]-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)NCc3ccc(F)cc3)nnc12
InChIInChI=1S/C19H18FN5O2S/c1-24-18(27)17-14(9-10-28-17)25-15(22-23-19(24)25)3-2-4-16(26)21-11-12-5-7-13(20)8-6-12/h5-10H,2-4,11H2,1H3,(H,21,26)
InChIKeyNSHSRJLTKIMXHV-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.42
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 6618816) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 CID6618816
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC NameN-[(4-fluorophenyl)methyl]-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)NCc3ccc(F)cc3)nnc12
InChIInChI=1S/C19H18FN5O2S/c1-24-18(27)17-14(9-10-28-17)25-15(22-23-19(24)25)3-2-4-16(26)21-11-12-5-7-13(20)8-6-12/h5-10H,2-4,11H2,1H3,(H,21,26)
InChIKeyNSHSRJLTKIMXHV-UHFFFAOYSA-N
XLogP2.42
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 6618816) is N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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)NCc3ccc(F)cc3)nnc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-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 NSHSRJLTKIMXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-24-18(27)17-14(9-10-28-17)25-15(22-23-19(24)25)3-2-4-16(26)21-11-12-5-7-13(20)8-6-12/h5-10H,2-4,11H2,1H3,(H,21,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 399.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-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 6618816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).