5-amino-N-[(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

C19H19N5O2S — CID 134207679

IUPAC5-amino-N-[(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)cc1
InChIInChI=1S/C19H19N5O2S/c1-10-8-14-22-11(2)23-24(14)19-15(10)16(20)17(27-19)18(25)21-9-12-4-6-13(26-3)7-5-12/h4-8H,9,20H2,1-3H3,(H,21,25)
InChIKeyYYPQFWYTHFCMBP-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.08
Rot. Bonds4

About 5-amino-N-[(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-[(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 134207679) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-amino-N-[(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-[(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 CID134207679
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name5-amino-N-[(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)cc1
InChIInChI=1S/C19H19N5O2S/c1-10-8-14-22-11(2)23-24(14)19-15(10)16(20)17(27-19)18(25)21-9-12-4-6-13(26-3)7-5-12/h4-8H,9,20H2,1-3H3,(H,21,25)
InChIKeyYYPQFWYTHFCMBP-UHFFFAOYSA-N
XLogP3.08
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-amino-N-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(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-[(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 134207679) is 5-amino-N-[(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-[(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-[(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)cc1.
What is the InChIKey of 5-amino-N-[(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 YYPQFWYTHFCMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-10-8-14-22-11(2)23-24(14)19-15(10)16(20)17(27-19)18(25)21-9-12-4-6-13(26-3)7-5-12/h4-8H,9,20H2,1-3H3,(H,21,25).
What are the key properties of 5-amino-N-[(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-[(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 381.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(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 134207679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).