N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide

C18H23N3O2S — CID 3486573

IUPACN-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
SMILESCC1CCCCC1NC(=O)COc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C18H23N3O2S/c1-11-5-2-3-7-13(11)21-15(22)9-23-17-16-12-6-4-8-14(12)24-18(16)20-10-19-17/h10-11,13H,2-9H2,1H3,(H,21,22)
InChIKeyVEOCSWCVKDPCCM-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.25
Rot. Bonds4

About N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide

N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide (PubChem CID 3486573) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
PubChem CID3486573
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
SMILESCC1CCCCC1NC(=O)COc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C18H23N3O2S/c1-11-5-2-3-7-13(11)21-15(22)9-23-17-16-12-6-4-8-14(12)24-18(16)20-10-19-17/h10-11,13H,2-9H2,1H3,(H,21,22)
InChIKeyVEOCSWCVKDPCCM-UHFFFAOYSA-N
XLogP3.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide with MolForge

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Related Compounds

(S)-2-Hydroxy-3-((R)-4-((trans-4-morpholinocyclohexyl)oxy)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-5-yl)propanamide
CID 86343751
5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine-5-acetamide, 6,7-dihydro-4-[[trans-4-(4-morpholinyl)cyclohexyl]oxy]-, (5R)-
CID 68115559
N-ethyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2117377
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide
CID 2161555
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-N-propan-2-ylacetamide
CID 2484145
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
CID 2997987
2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3928251
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3995796
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-N-propylacetamide
CID 2512072
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-N-methylacetamide
CID 2085647
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-N-(thiophen-2-ylmethyl)acetamide
CID 2388600
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-methylacetamide
CID 2408452

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The IUPAC name of N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide (CID 3486573) is N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The canonical SMILES for N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide is CC1CCCCC1NC(=O)COc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The InChIKey is VEOCSWCVKDPCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-11-5-2-3-7-13(11)21-15(22)9-23-17-16-12-6-4-8-14(12)24-18(16)20-10-19-17/h10-11,13H,2-9H2,1H3,(H,21,22).
What are the key properties of N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide has a molecular weight of 345.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide is sourced from PubChem (CID 3486573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).