N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide

C23H23N5O2S — CID 27444860

IUPACN-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)c1
InChIInChI=1S/C23H23N5O2S/c1-30-17-5-2-4-15(12-17)13-25-22(29)16-7-10-28(11-8-16)21-20-19(26-14-27-21)18-6-3-9-24-23(18)31-20/h2-6,9,12,14,16H,7-8,10-11,13H2,1H3,(H,25,29)
InChIKeyZAJPGXYMUMSSCW-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.78
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide

N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide (PubChem CID 27444860) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
PubChem CID27444860
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)c1
InChIInChI=1S/C23H23N5O2S/c1-30-17-5-2-4-15(12-17)13-25-22(29)16-7-10-28(11-8-16)21-20-19(26-14-27-21)18-6-3-9-24-23(18)31-20/h2-6,9,12,14,16H,7-8,10-11,13H2,1H3,(H,25,29)
InChIKeyZAJPGXYMUMSSCW-UHFFFAOYSA-N
XLogP3.78
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide (CID 27444860) is N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide is COc1cccc(CNC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
The InChIKey is ZAJPGXYMUMSSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-30-17-5-2-4-15(12-17)13-25-22(29)16-7-10-28(11-8-16)21-20-19(26-14-27-21)18-6-3-9-24-23(18)31-20/h2-6,9,12,14,16H,7-8,10-11,13H2,1H3,(H,25,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 27444860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).