2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

C16H21N3OS — CID 124760887

IUPAC2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESO=C(CSC1CCCC1)N1[C@H]2CC[C@H]1c1cncnc1C2
InChIInChI=1S/C16H21N3OS/c20-16(9-21-12-3-1-2-4-12)19-11-5-6-15(19)13-8-17-10-18-14(13)7-11/h8,10-12,15H,1-7,9H2/t11-,15-/m0/s1
InChIKeyQMLMLPJHQORKJR-NHYWBVRUSA-N
MW303.43 g/mol
LogP2.74
Rot. Bonds3

About 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (PubChem CID 124760887) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
PubChem CID124760887
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESO=C(CSC1CCCC1)N1[C@H]2CC[C@H]1c1cncnc1C2
InChIInChI=1S/C16H21N3OS/c20-16(9-21-12-3-1-2-4-12)19-11-5-6-15(19)13-8-17-10-18-14(13)7-11/h8,10-12,15H,1-7,9H2/t11-,15-/m0/s1
InChIKeyQMLMLPJHQORKJR-NHYWBVRUSA-N
XLogP2.74
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone with MolForge

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Related Compounds

3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
CID 91625037
2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone
CID 91814380
(5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 100717152
12-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121183361
3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
CID 91814361
1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 124725170
12-prop-2-enyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121183365
3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one
CID 166263086
(1R,9S)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 164548645
N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862696
(1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862515
[2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 154854698

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (CID 124760887) is 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is O=C(CSC1CCCC1)N1[C@H]2CC[C@H]1c1cncnc1C2.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The InChIKey is QMLMLPJHQORKJR-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H21N3OS/c20-16(9-21-12-3-1-2-4-12)19-11-5-6-15(19)13-8-17-10-18-14(13)7-11/h8,10-12,15H,1-7,9H2/t11-,15-/m0/s1.
What are the key properties of 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone has a molecular weight of 303.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is sourced from PubChem (CID 124760887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).