N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

C18H22N4O2S — CID 46273849

IUPACN-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N(C)C2CCCCC2)c2cc3occc3n12
InChIInChI=1S/C18H22N4O2S/c1-12-19-20-18(15-10-16-14(22(12)15)8-9-24-16)25-11-17(23)21(2)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeySUTCXQIIFGCZIV-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.67
Rot. Bonds4

About N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (PubChem CID 46273849) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
PubChem CID46273849
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N(C)C2CCCCC2)c2cc3occc3n12
InChIInChI=1S/C18H22N4O2S/c1-12-19-20-18(15-10-16-14(22(12)15)8-9-24-16)25-11-17(23)21(2)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeySUTCXQIIFGCZIV-UHFFFAOYSA-N
XLogP3.67
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-cyclohexyl-N-methyl-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3651153
N-(4-methoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552549
2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 22552592
N-cyclohexyl-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 39075427
N-cyclohexyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide
CID 104590798
2-(4-tert-butylphenyl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4001346
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 1156425
N,N-diethyl-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16674520
2-(4-amino-3-fluorophenyl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 79140728
N-cyclohexyl-N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612890
N-cyclohexyl-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2476900
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 50853043

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (CID 46273849) is N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)N(C)C2CCCCC2)c2cc3occc3n12.
What is the InChIKey of N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The InChIKey is SUTCXQIIFGCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12-19-20-18(15-10-16-14(22(12)15)8-9-24-16)25-11-17(23)21(2)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3.
What are the key properties of N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide has a molecular weight of 358.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is sourced from PubChem (CID 46273849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).