N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide

C16H18N4OS — CID 92870305

IUPACN-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
SMILESCC[C@@H](C)NC(=O)CSc1nc2ncccc2n2cccc12
InChIInChI=1S/C16H18N4OS/c1-3-11(2)18-14(21)10-22-16-13-7-5-9-20(13)12-6-4-8-17-15(12)19-16/h4-9,11H,3,10H2,1-2H3,(H,18,21)/t11-/m1/s1
InChIKeyVEHYIWAQZZNGAV-LLVKDONJSA-N
MW314.41 g/mol
LogP2.89
Rot. Bonds5

About N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide

N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide (PubChem CID 92870305) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
PubChem CID92870305
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC NameN-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
SMILESCC[C@@H](C)NC(=O)CSc1nc2ncccc2n2cccc12
InChIInChI=1S/C16H18N4OS/c1-3-11(2)18-14(21)10-22-16-13-7-5-9-20(13)12-6-4-8-17-15(12)19-16/h4-9,11H,3,10H2,1-2H3,(H,18,21)/t11-/m1/s1
InChIKeyVEHYIWAQZZNGAV-LLVKDONJSA-N
XLogP2.89
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide with MolForge

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Related Compounds

2-[(3-amino-2-pyridinyl)sulfanyl]-N-butan-2-ylacetamide
CID 43300815
N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
CID 46328075
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 5226412
N-[(2R)-butan-2-yl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 92687266
N-[(2S)-butan-2-yl]-2-(4-ethyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
CID 92889336
N-[(2S)-butan-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 8015110
N-[(2S)-butan-2-yl]-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 92897248
N-[(2S)-butan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 94102095
N-butan-2-yl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082699
N-[(2R)-butan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 28699058
N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide
CID 27209739

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide (CID 92870305) is N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide is CC[C@@H](C)NC(=O)CSc1nc2ncccc2n2cccc12.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
The InChIKey is VEHYIWAQZZNGAV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-3-11(2)18-14(21)10-22-16-13-7-5-9-20(13)12-6-4-8-17-15(12)19-16/h4-9,11H,3,10H2,1-2H3,(H,18,21)/t11-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide has a molecular weight of 314.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide is sourced from PubChem (CID 92870305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).