N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

C26H24ClN5O3S — CID 15988141

IUPACN-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)nnc12
InChIInChI=1S/C26H24ClN5O3S/c1-2-15-31-25(34)24-21(14-16-36-24)32-22(29-30-26(31)32)4-3-5-23(33)28-18-8-12-20(13-9-18)35-19-10-6-17(27)7-11-19/h6-14,16H,2-5,15H2,1H3,(H,28,33)
InChIKeyFZZKZZVFPWRVHN-UHFFFAOYSA-N
MW522.03 g/mol
LogP5.92
Rot. Bonds9

About N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (PubChem CID 15988141) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
PubChem CID15988141
Molecular FormulaC26H24ClN5O3S
Molecular Weight522.03 g/mol
Exact Mass521.13
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)nnc12
InChIInChI=1S/C26H24ClN5O3S/c1-2-15-31-25(34)24-21(14-16-36-24)32-22(29-30-26(31)32)4-3-5-23(33)28-18-8-12-20(13-9-18)35-19-10-6-17(27)7-11-19/h6-14,16H,2-5,15H2,1H3,(H,28,33)
InChIKeyFZZKZZVFPWRVHN-UHFFFAOYSA-N
XLogP5.92
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide 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-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (CID 15988141) is N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is CCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)nnc12.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The InChIKey is FZZKZZVFPWRVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c1-2-15-31-25(34)24-21(14-16-36-24)32-22(29-30-26(31)32)4-3-5-23(33)28-18-8-12-20(13-9-18)35-19-10-6-17(27)7-11-19/h6-14,16H,2-5,15H2,1H3,(H,28,33).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide has a molecular weight of 522.03 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is sourced from PubChem (CID 15988141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).