N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide

C21H21N7O2S — CID 45482068

IUPACN-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide
SMILESCC(C)CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H21N7O2S/c1-13(2)7-8-27-12-15-18(25-27)24-21(22-17(29)11-14-5-4-10-31-14)28-20(15)23-19(26-28)16-6-3-9-30-16/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,22,24,25,29)
InChIKeyVQTCVICDZZKIIH-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.02
Rot. Bonds7

About N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide

N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide (PubChem CID 45482068) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide
PubChem CID45482068
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC NameN-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide
SMILESCC(C)CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H21N7O2S/c1-13(2)7-8-27-12-15-18(25-27)24-21(22-17(29)11-14-5-4-10-31-14)28-20(15)23-19(26-28)16-6-3-9-30-16/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,22,24,25,29)
InChIKeyVQTCVICDZZKIIH-UHFFFAOYSA-N
XLogP4.02
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide 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-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide (CID 45482068) is N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide is CC(C)CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide?
The InChIKey is VQTCVICDZZKIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-13(2)7-8-27-12-15-18(25-27)24-21(22-17(29)11-14-5-4-10-31-14)28-20(15)23-19(26-28)16-6-3-9-30-16/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,22,24,25,29).
What are the key properties of N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide?
N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide has a molecular weight of 435.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 45482068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).