N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide

C23H18N6O2S — CID 50754048

IUPACN-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
SMILESO=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2)Nc1nc2ccccc2s1
InChIInChI=1S/C23H18N6O2S/c30-19(25-22-24-16-10-4-5-12-18(16)32-22)13-28-17-11-6-9-15(17)21(31)29-23(28)26-20(27-29)14-7-2-1-3-8-14/h1-5,7-8,10,12H,6,9,11,13H2,(H,24,25,30)
InChIKeyXCDKBFLMTXCDDK-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.30
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide (PubChem CID 50754048) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
PubChem CID50754048
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
SMILESO=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2)Nc1nc2ccccc2s1
InChIInChI=1S/C23H18N6O2S/c30-19(25-22-24-16-10-4-5-12-18(16)32-22)13-28-17-11-6-9-15(17)21(31)29-23(28)26-20(27-29)14-7-2-1-3-8-14/h1-5,7-8,10,12H,6,9,11,13H2,(H,24,25,30)
InChIKeyXCDKBFLMTXCDDK-UHFFFAOYSA-N
XLogP3.30
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide with MolForge

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Related Compounds

N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
CID 50754030
2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide
CID 50753879
N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
CID 50754031
N-[(2R)-butan-2-yl]-2-[11-(4-methylphenyl)-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide
CID 92902798
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 8571610
N-(1,3-benzothiazol-2-yl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246207
N-(1,3-benzothiazol-2-yl)-2-(4-phenyltriazol-1-yl)acetamide
CID 162421443
N-(1,3-benzothiazol-2-yl)-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419811
N-(1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43952352
2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 71901166
N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 2158872

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide (CID 50754048) is N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide is O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
The InChIKey is XCDKBFLMTXCDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c30-19(25-22-24-16-10-4-5-12-18(16)32-22)13-28-17-11-6-9-15(17)21(31)29-23(28)26-20(27-29)14-7-2-1-3-8-14/h1-5,7-8,10,12H,6,9,11,13H2,(H,24,25,30).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide has a molecular weight of 442.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide is sourced from PubChem (CID 50754048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).