4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide

C29H34FN9O3S — CID 146467874

IUPAC4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
SMILESCC(CN(C)C)NC(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C29H34FN9O3S/c1-18(17-35(2)3)32-27(40)19-6-7-22(20(30)15-19)37-11-8-36(9-12-37)10-13-38-26-25(43-29(38)41)23-16-21(24-5-4-14-42-24)34-39(23)28(31)33-26/h4-7,14-16,18H,8-13,17H2,1-3H3,(H2,31,33)(H,32,40)
InChIKeyLWUZCTJDMFHRBV-UHFFFAOYSA-N
MW607.72 g/mol
LogP2.59
Rot. Bonds9

About 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide

4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide (PubChem CID 146467874) has the molecular formula C29H34FN9O3S and a molecular weight of 607.72 g/mol. Its IUPAC name is 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
PubChem CID146467874
Molecular FormulaC29H34FN9O3S
Molecular Weight607.72 g/mol
Exact Mass607.25
IUPAC Name4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
SMILESCC(CN(C)C)NC(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C29H34FN9O3S/c1-18(17-35(2)3)32-27(40)19-6-7-22(20(30)15-19)37-11-8-36(9-12-37)10-13-38-26-25(43-29(38)41)23-16-21(24-5-4-14-42-24)34-39(23)28(31)33-26/h4-7,14-16,18H,8-13,17H2,1-3H3,(H2,31,33)(H,32,40)
InChIKeyLWUZCTJDMFHRBV-UHFFFAOYSA-N
XLogP2.59
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide 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 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide?
The IUPAC name of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide (CID 146467874) is 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide.
What is the SMILES notation for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide?
The canonical SMILES for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide is CC(CN(C)C)NC(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.
What is the InChIKey of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide?
The InChIKey is LWUZCTJDMFHRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN9O3S/c1-18(17-35(2)3)32-27(40)19-6-7-22(20(30)15-19)37-11-8-36(9-12-37)10-13-38-26-25(43-29(38)41)23-16-21(24-5-4-14-42-24)34-39(23)28(31)33-26/h4-7,14-16,18H,8-13,17H2,1-3H3,(H2,31,33)(H,32,40).
What are the key properties of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide?
4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide has a molecular weight of 607.72 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 146467874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).