5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide

C19H18FN5O2S — CID 134207694

IUPAC5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3c(c(C)cc4nc(C)nn43)c2N)cc1F
InChIInChI=1S/C19H18FN5O2S/c1-9-6-14-23-10(2)24-25(14)19-15(9)16(21)17(28-19)18(26)22-8-11-4-5-13(27-3)12(20)7-11/h4-7H,8,21H2,1-3H3,(H,22,26)
InChIKeyRJLCNZFAIKMUED-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.22
Rot. Bonds4

About 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide

5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (PubChem CID 134207694) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
PubChem CID134207694
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3c(c(C)cc4nc(C)nn43)c2N)cc1F
InChIInChI=1S/C19H18FN5O2S/c1-9-6-14-23-10(2)24-25(14)19-15(9)16(21)17(28-19)18(26)22-8-11-4-5-13(27-3)12(20)7-11/h4-7H,8,21H2,1-3H3,(H,22,26)
InChIKeyRJLCNZFAIKMUED-UHFFFAOYSA-N
XLogP3.22
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The IUPAC name of 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (CID 134207694) is 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The canonical SMILES for 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide is COc1ccc(CNC(=O)c2sc3c(c(C)cc4nc(C)nn43)c2N)cc1F.
What is the InChIKey of 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The InChIKey is RJLCNZFAIKMUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-9-6-14-23-10(2)24-25(14)19-15(9)16(21)17(28-19)18(26)22-8-11-4-5-13(27-3)12(20)7-11/h4-7H,8,21H2,1-3H3,(H,22,26).
What are the key properties of 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide is sourced from PubChem (CID 134207694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).