2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide

C21H24N4O2S2 — CID 4640892

IUPAC2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccccc4)nc(N)c23)CO1
InChIInChI=1S/C21H24N4O2S2/c1-3-21(2)9-14-15(11-27-21)29-19-17(14)18(22)24-20(25-19)28-12-16(26)23-10-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyDXZYZWJFTNHRSN-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.92
Rot. Bonds6

About 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide

2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide (PubChem CID 4640892) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide
PubChem CID4640892
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccccc4)nc(N)c23)CO1
InChIInChI=1S/C21H24N4O2S2/c1-3-21(2)9-14-15(11-27-21)29-19-17(14)18(22)24-20(25-19)28-12-16(26)23-10-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyDXZYZWJFTNHRSN-UHFFFAOYSA-N
XLogP3.92
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide with MolForge

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Related Compounds

2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3589434
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 2888376
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3428696
12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 6159383
5-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]pentan-2-one
CID 2015752
2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2024278
N-benzyl-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 4681336
2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 5212373
(12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 7621301
ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate
CID 2002822
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(benzylcarbamoyl)acetamide
CID 55572015
(12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 7632592

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide?
The IUPAC name of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide (CID 4640892) is 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide.
What is the SMILES notation for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide?
The canonical SMILES for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide is CCC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccccc4)nc(N)c23)CO1.
What is the InChIKey of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide?
The InChIKey is DXZYZWJFTNHRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-3-21(2)9-14-15(11-27-21)29-19-17(14)18(22)24-20(25-19)28-12-16(26)23-10-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide?
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide has a molecular weight of 428.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide is sourced from PubChem (CID 4640892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).