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

C19H18N4O2S — CID 134207727

IUPAC5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3c(c(C)cc4nccn43)c2N)cc1
InChIInChI=1S/C19H18N4O2S/c1-11-9-14-21-7-8-23(14)19-15(11)16(20)17(26-19)18(24)22-10-12-3-5-13(25-2)6-4-12/h3-9H,10,20H2,1-2H3,(H,22,24)
InChIKeyXGRUXWNRUTWINB-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.38
Rot. Bonds4

About 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[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-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (PubChem CID 134207727) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[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-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
PubChem CID134207727
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3c(c(C)cc4nccn43)c2N)cc1
InChIInChI=1S/C19H18N4O2S/c1-11-9-14-21-7-8-23(14)19-15(11)16(20)17(26-19)18(24)22-10-12-3-5-13(25-2)6-4-12/h3-9H,10,20H2,1-2H3,(H,22,24)
InChIKeyXGRUXWNRUTWINB-UHFFFAOYSA-N
XLogP3.38
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[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-diazatricyclo[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-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (CID 134207727) is 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[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-diazatricyclo[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-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide is COc1ccc(CNC(=O)c2sc3c(c(C)cc4nccn43)c2N)cc1.
What is the InChIKey of 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The InChIKey is XGRUXWNRUTWINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-11-9-14-21-7-8-23(14)19-15(11)16(20)17(26-19)18(24)22-10-12-3-5-13(25-2)6-4-12/h3-9H,10,20H2,1-2H3,(H,22,24).
What are the key properties of 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[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-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide has a molecular weight of 366.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide is sourced from PubChem (CID 134207727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).