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-ethylpropanamide

C18H21N7OS — CID 146253433

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-ethylpropanamide
SMILESCCC(=O)N(CC)Cc1nc2c(N)nc3cc(-c4ccn[nH]4)sc3c2n1C
InChIInChI=1S/C18H21N7OS/c1-4-14(26)25(5-2)9-13-22-15-16(24(13)3)17-11(21-18(15)19)8-12(27-17)10-6-7-20-23-10/h6-8H,4-5,9H2,1-3H3,(H2,19,21)(H,20,23)
InChIKeyXXCXEJWRIOJANF-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.91
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-ethylpropanamide

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-ethylpropanamide (PubChem CID 146253433) has the molecular formula C18H21N7OS and a molecular weight of 383.48 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-ethylpropanamide.

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-ethylpropanamide
PubChem CID146253433
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
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-ethylpropanamide
SMILESCCC(=O)N(CC)Cc1nc2c(N)nc3cc(-c4ccn[nH]4)sc3c2n1C
InChIInChI=1S/C18H21N7OS/c1-4-14(26)25(5-2)9-13-22-15-16(24(13)3)17-11(21-18(15)19)8-12(27-17)10-6-7-20-23-10/h6-8H,4-5,9H2,1-3H3,(H2,19,21)(H,20,23)
InChIKeyXXCXEJWRIOJANF-UHFFFAOYSA-N
XLogP2.91
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethylpropanamide?
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-ethylpropanamide (CID 146253433) 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-ethylpropanamide.
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-ethylpropanamide?
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-ethylpropanamide is CCC(=O)N(CC)Cc1nc2c(N)nc3cc(-c4ccn[nH]4)sc3c2n1C.
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-ethylpropanamide?
The InChIKey is XXCXEJWRIOJANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-4-14(26)25(5-2)9-13-22-15-16(24(13)3)17-11(21-18(15)19)8-12(27-17)10-6-7-20-23-10/h6-8H,4-5,9H2,1-3H3,(H2,19,21)(H,20,23).
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-ethylpropanamide?
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-ethylpropanamide has a molecular weight of 383.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-ethylpropanamide is sourced from PubChem (CID 146253433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).