N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide

C21H24N4O2S — CID 2690061

IUPACN-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C21H24N4O2S/c1-12-6-4-7-13(2)19(12)24-17(26)11-25(3)10-16-22-20(27)18-14-8-5-9-15(14)28-21(18)23-16/h4,6-7H,5,8-11H2,1-3H3,(H,24,26)(H,22,23,27)
InChIKeyORCLDAVBZKWPBR-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.16
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide

N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide (PubChem CID 2690061) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide
PubChem CID2690061
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C21H24N4O2S/c1-12-6-4-7-13(2)19(12)24-17(26)11-25(3)10-16-22-20(27)18-14-8-5-9-15(14)28-21(18)23-16/h4,6-7H,5,8-11H2,1-3H3,(H,24,26)(H,22,23,27)
InChIKeyORCLDAVBZKWPBR-UHFFFAOYSA-N
XLogP3.16
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide with MolForge

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Related Compounds

N-(2,6-dichlorophenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide
CID 4824916
10-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135432025
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8014982
10-[[(2-chlorophenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40630775
N-(6-methyl-2-pyridinyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 43016751
N-(2,6-dimethylphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808933
10-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2689931
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
10-[[[(2S)-2-hydroxy-3-methoxypropyl]-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183930
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24594628

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide (CID 2690061) is N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide is Cc1cccc(C)c1NC(=O)CN(C)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide?
The InChIKey is ORCLDAVBZKWPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-12-6-4-7-13(2)19(12)24-17(26)11-25(3)10-16-22-20(27)18-14-8-5-9-15(14)28-21(18)23-16/h4,6-7H,5,8-11H2,1-3H3,(H,24,26)(H,22,23,27).
What are the key properties of N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide?
N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide is sourced from PubChem (CID 2690061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).