13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C22H18ClN5O2S — CID 515050

IUPAC13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3nc4ccccc4o3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIInChI=1S/C22H18ClN5O2S/c1-3-28-19-14(21(29)27-18-12(2)8-17(23)26-20(18)28)9-13(10-24-19)11-31-22-25-15-6-4-5-7-16(15)30-22/h4-10H,3,11H2,1-2H3,(H,27,29)
InChIKeyIEZOLPNZJAVUST-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.60
Rot. Bonds4

About 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 515050) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID515050
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3nc4ccccc4o3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIInChI=1S/C22H18ClN5O2S/c1-3-28-19-14(21(29)27-18-12(2)8-17(23)26-20(18)28)9-13(10-24-19)11-31-22-25-15-6-4-5-7-16(15)30-22/h4-10H,3,11H2,1-2H3,(H,27,29)
InChIKeyIEZOLPNZJAVUST-UHFFFAOYSA-N
XLogP5.60
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one 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 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 515050) is 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(CSc3nc4ccccc4o3)cc2C(=O)Nc2c(C)cc(Cl)nc21.
What is the InChIKey of 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is IEZOLPNZJAVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c1-3-28-19-14(21(29)27-18-12(2)8-17(23)26-20(18)28)9-13(10-24-19)11-31-22-25-15-6-4-5-7-16(15)30-22/h4-10H,3,11H2,1-2H3,(H,27,29).
What are the key properties of 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 451.94 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 515050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).