N-[[7-amino-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

C21H26N8OS — CID 146240645

IUPACN-[[7-amino-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)sc3c2[nH]1)C(=O)C1CCN(C)CC1
InChIInChI=1S/C21H26N8OS/c1-3-29(21(30)12-5-8-28(2)9-6-12)11-16-25-17-18(26-16)20(22)24-14-10-15(31-19(14)17)13-4-7-23-27-13/h4,7,10,12H,3,5-6,8-9,11H2,1-2H3,(H2,22,24)(H,23,27)(H,25,26)
InChIKeyFOLARSXZVVHIJN-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.84
Rot. Bonds5

About N-[[7-amino-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-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 146240645) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[[7-amino-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-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 CID146240645
Molecular FormulaC21H26N8OS
Molecular Weight438.56 g/mol
Exact Mass438.20
IUPAC NameN-[[7-amino-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)sc3c2[nH]1)C(=O)C1CCN(C)CC1
InChIInChI=1S/C21H26N8OS/c1-3-29(21(30)12-5-8-28(2)9-6-12)11-16-25-17-18(26-16)20(22)24-14-10-15(31-19(14)17)13-4-7-23-27-13/h4,7,10,12H,3,5-6,8-9,11H2,1-2H3,(H2,22,24)(H,23,27)(H,25,26)
InChIKeyFOLARSXZVVHIJN-UHFFFAOYSA-N
XLogP2.84
TPSA119.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[7-amino-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-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 146240645) is N-[[7-amino-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-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-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)sc3c2[nH]1)C(=O)C1CCN(C)CC1.
What is the InChIKey of N-[[7-amino-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 FOLARSXZVVHIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c1-3-29(21(30)12-5-8-28(2)9-6-12)11-16-25-17-18(26-16)20(22)24-14-10-15(31-19(14)17)13-4-7-23-27-13/h4,7,10,12H,3,5-6,8-9,11H2,1-2H3,(H2,22,24)(H,23,27)(H,25,26).
What are the key properties of N-[[7-amino-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-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 438.56 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-amino-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 146240645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).