2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide

C23H23N3O2S — CID 22575257

IUPAC2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide
SMILESO=C(CN1C(=O)CSc2cccn2-c2ccccc21)NCCCc1ccccc1
InChIInChI=1S/C23H23N3O2S/c27-21(24-14-6-10-18-8-2-1-3-9-18)16-26-20-12-5-4-11-19(20)25-15-7-13-23(25)29-17-22(26)28/h1-5,7-9,11-13,15H,6,10,14,16-17H2,(H,24,27)
InChIKeyFZUYQPCEWFUADZ-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.66
Rot. Bonds6

About 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide

2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide (PubChem CID 22575257) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide
PubChem CID22575257
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide
SMILESO=C(CN1C(=O)CSc2cccn2-c2ccccc21)NCCCc1ccccc1
InChIInChI=1S/C23H23N3O2S/c27-21(24-14-6-10-18-8-2-1-3-9-18)16-26-20-12-5-4-11-19(20)25-15-7-13-23(25)29-17-22(26)28/h1-5,7-9,11-13,15H,6,10,14,16-17H2,(H,24,27)
InChIKeyFZUYQPCEWFUADZ-UHFFFAOYSA-N
XLogP3.66
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylsulfanylphenyl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575296
2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22575283
N-[2-(2-chlorophenyl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575299
N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575285
N-[(4-ethylphenyl)methyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575300
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
N-[2-(4-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660987
N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 34980093
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 46857160
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(4-phenoxybutyl)acetamide
CID 18120233

Frequently Asked Questions

What is the IUPAC name of 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide (CID 22575257) is 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide is O=C(CN1C(=O)CSc2cccn2-c2ccccc21)NCCCc1ccccc1.
What is the InChIKey of 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide?
The InChIKey is FZUYQPCEWFUADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c27-21(24-14-6-10-18-8-2-1-3-9-18)16-26-20-12-5-4-11-19(20)25-15-7-13-23(25)29-17-22(26)28/h1-5,7-9,11-13,15H,6,10,14,16-17H2,(H,24,27).
What are the key properties of 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide?
2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide has a molecular weight of 405.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 22575257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).