N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

C20H19ClN4OS2 — CID 22552413

IUPACN-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)c2cc3sc(C)cc3n12
InChIInChI=1S/C20H19ClN4OS2/c1-4-18-23-24-20(16-9-17-15(25(16)18)8-11(2)28-17)27-10-19(26)22-14-7-5-6-13(21)12(14)3/h5-9H,4,10H2,1-3H3,(H,22,26)
InChIKeyVOZLJRMBSVAZJS-UHFFFAOYSA-N
MW430.99 g/mol
LogP5.51
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (PubChem CID 22552413) has the molecular formula C20H19ClN4OS2 and a molecular weight of 430.99 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-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-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
PubChem CID22552413
Molecular FormulaC20H19ClN4OS2
Molecular Weight430.99 g/mol
Exact Mass430.07
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)c2cc3sc(C)cc3n12
InChIInChI=1S/C20H19ClN4OS2/c1-4-18-23-24-20(16-9-17-15(25(16)18)8-11(2)28-17)27-10-19(26)22-14-7-5-6-13(21)12(14)3/h5-9H,4,10H2,1-3H3,(H,22,26)
InChIKeyVOZLJRMBSVAZJS-UHFFFAOYSA-N
XLogP5.51
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.99
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-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

2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
CID 22552417
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1291133
N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144559
2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 22552358
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3523659
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 4555270
N-(3-chloro-2-methylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 18288638
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1026672
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153799
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153765

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-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-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (CID 22552413) is N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-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-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-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-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is CCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)c2cc3sc(C)cc3n12.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The InChIKey is VOZLJRMBSVAZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS2/c1-4-18-23-24-20(16-9-17-15(25(16)18)8-11(2)28-17)27-10-19(26)22-14-7-5-6-13(21)12(14)3/h5-9H,4,10H2,1-3H3,(H,22,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-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 430.99 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-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 22552413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).