N-[(3,4-dimethoxyphenyl)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

C24H25N5O3S — CID 45498313

IUPACN-[(3,4-dimethoxyphenyl)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
SMILESCOc1ccc(CNC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)cc1OC
InChIInChI=1S/C24H25N5O3S/c1-31-18-6-5-15(12-19(18)32-2)13-26-23(30)16-7-10-29(11-8-16)22-21-20(27-14-28-22)17-4-3-9-25-24(17)33-21/h3-6,9,12,14,16H,7-8,10-11,13H2,1-2H3,(H,26,30)
InChIKeyRJGSLTZMMGYTBM-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.79
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 45498313) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 CID45498313
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC NameN-[(3,4-dimethoxyphenyl)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
SMILESCOc1ccc(CNC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)cc1OC
InChIInChI=1S/C24H25N5O3S/c1-31-18-6-5-15(12-19(18)32-2)13-26-23(30)16-7-10-29(11-8-16)22-21-20(27-14-28-22)17-4-3-9-25-24(17)33-21/h3-6,9,12,14,16H,7-8,10-11,13H2,1-2H3,(H,26,30)
InChIKeyRJGSLTZMMGYTBM-UHFFFAOYSA-N
XLogP3.79
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3,4-dimethoxyphenyl)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 with MolForge

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Related Compounds

N-[(2-chlorophenyl)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 27372557
N-(4-phenylbutan-2-yl)-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 46298924
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20889517
1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46362782
N-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethyl-3-methylpyrazolo[5,4-c]pyridin-7-yl)piperidine-4-carboxamide
CID 50840161
1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
CID 110433839
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46393051
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193
N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 55349746
N-[(4-methylphenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 133356434
6-(4-ethylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433838

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 45498313) is N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 COc1ccc(CNC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)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 RJGSLTZMMGYTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-31-18-6-5-15(12-19(18)32-2)13-26-23(30)16-7-10-29(11-8-16)22-21-20(27-14-28-22)17-4-3-9-25-24(17)33-21/h3-6,9,12,14,16H,7-8,10-11,13H2,1-2H3,(H,26,30).
What are the key properties of N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 463.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)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 45498313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).