N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide

C22H28N8OS — CID 146253366

IUPACN-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide
SMILESCCN(Cc1nc2c(N)nc3cc(-c4ccn[nH]4)sc3c2n1C)C(=O)C1CCN(C)CC1
InChIInChI=1S/C22H28N8OS/c1-4-30(22(31)13-6-9-28(2)10-7-13)12-17-26-18-19(29(17)3)20-15(25-21(18)23)11-16(32-20)14-5-8-24-27-14/h5,8,11,13H,4,6-7,9-10,12H2,1-3H3,(H2,23,25)(H,24,27)
InChIKeyYXWGRLVWBOLNOI-UHFFFAOYSA-N
MW452.59 g/mol
LogP2.85
Rot. Bonds5

About N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide

N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide (PubChem CID 146253366) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide
PubChem CID146253366
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC NameN-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide
SMILESCCN(Cc1nc2c(N)nc3cc(-c4ccn[nH]4)sc3c2n1C)C(=O)C1CCN(C)CC1
InChIInChI=1S/C22H28N8OS/c1-4-30(22(31)13-6-9-28(2)10-7-13)12-17-26-18-19(29(17)3)20-15(25-21(18)23)11-16(32-20)14-5-8-24-27-14/h5,8,11,13H,4,6-7,9-10,12H2,1-3H3,(H2,23,25)(H,24,27)
InChIKeyYXWGRLVWBOLNOI-UHFFFAOYSA-N
XLogP2.85
TPSA108.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide (CID 146253366) is N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide is CCN(Cc1nc2c(N)nc3cc(-c4ccn[nH]4)sc3c2n1C)C(=O)C1CCN(C)CC1.
What is the InChIKey of N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide?
The InChIKey is YXWGRLVWBOLNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-4-30(22(31)13-6-9-28(2)10-7-13)12-17-26-18-19(29(17)3)20-15(25-21(18)23)11-16(32-20)14-5-8-24-27-14/h5,8,11,13H,4,6-7,9-10,12H2,1-3H3,(H2,23,25)(H,24,27).
What are the key properties of N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide?
N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide has a molecular weight of 452.59 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethyl-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 146253366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).