N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

C23H23FN6O2S — CID 51893900

IUPACN-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1
InChIInChI=1S/C23H23FN6O2S/c1-14(31)16-3-2-4-18(11-16)25-21(32)13-33-23-27-26-22-20-12-19(15-5-7-17(24)8-6-15)28-30(20)10-9-29(22)23/h2-11,19-20,22,26,28H,12-13H2,1H3,(H,25,32)
InChIKeyCJUWYWZSBWZGFQ-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.01
Rot. Bonds5

About N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (PubChem CID 51893900) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
PubChem CID51893900
Molecular FormulaC23H23FN6O2S
Molecular Weight466.54 g/mol
Exact Mass466.16
IUPAC NameN-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1
InChIInChI=1S/C23H23FN6O2S/c1-14(31)16-3-2-4-18(11-16)25-21(32)13-33-23-27-26-22-20-12-19(15-5-7-17(24)8-6-15)28-30(20)10-9-29(22)23/h2-11,19-20,22,26,28H,12-13H2,1H3,(H,25,32)
InChIKeyCJUWYWZSBWZGFQ-UHFFFAOYSA-N
XLogP3.01
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2107354
N-(3-cyanophenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893901
Ethyl 3-(2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamido)benzoate
CID 51893904
N-(2,3-dimethylphenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893908
N-(3-fluoro-4-methylphenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893911
2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 51894022
N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 118956598
N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 118956622
N-[7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 138547557
N-[7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 138547587
N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide
CID 140806562
N-[3-fluoro-4-[2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 8324759

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (CID 51893900) is N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The InChIKey is CJUWYWZSBWZGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c1-14(31)16-3-2-4-18(11-16)25-21(32)13-33-23-27-26-22-20-12-19(15-5-7-17(24)8-6-15)28-30(20)10-9-29(22)23/h2-11,19-20,22,26,28H,12-13H2,1H3,(H,25,32).
What are the key properties of N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide has a molecular weight of 466.54 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 51893900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).