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

C18H17N5O2S — CID 155547285

IUPAC5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-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)cc4ncnn43)c2N)cc1
InChIInChI=1S/C18H17N5O2S/c1-10-7-13-21-9-22-23(13)18-14(10)15(19)16(26-18)17(24)20-8-11-3-5-12(25-2)6-4-11/h3-7,9H,8,19H2,1-2H3,(H,20,24)
InChIKeyLHLOJCZIPPOOFM-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.77
Rot. Bonds4

About 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-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-methyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (PubChem CID 155547285) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-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-methyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
PubChem CID155547285
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-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)cc4ncnn43)c2N)cc1
InChIInChI=1S/C18H17N5O2S/c1-10-7-13-21-9-22-23(13)18-14(10)15(19)16(26-18)17(24)20-8-11-3-5-12(25-2)6-4-11/h3-7,9H,8,19H2,1-2H3,(H,20,24)
InChIKeyLHLOJCZIPPOOFM-UHFFFAOYSA-N
XLogP2.77
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-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-methyl-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-methyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (CID 155547285) is 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-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-methyl-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-methyl-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)cc4ncnn43)c2N)cc1.
What is the InChIKey of 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The InChIKey is LHLOJCZIPPOOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-10-7-13-21-9-22-23(13)18-14(10)15(19)16(26-18)17(24)20-8-11-3-5-12(25-2)6-4-11/h3-7,9H,8,19H2,1-2H3,(H,20,24).
What are the key properties of 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-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-methyl-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 367.43 g/mol, XLogP of 2.77, 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-methyl-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 155547285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).