2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide

C23H29N5O2S — CID 46594862

IUPAC2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)Cc1nc(N)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C23H29N5O2S/c1-3-28(14-20(29)25-15-8-7-9-16(12-15)30-2)13-19-26-22(24)21-17-10-5-4-6-11-18(17)31-23(21)27-19/h7-9,12H,3-6,10-11,13-14H2,1-2H3,(H,25,29)(H2,24,26,27)
InChIKeySFFFKPURYGKHNC-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.01
Rot. Bonds7

About 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide

2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide (PubChem CID 46594862) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide
PubChem CID46594862
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)Cc1nc(N)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C23H29N5O2S/c1-3-28(14-20(29)25-15-8-7-9-16(12-15)30-2)13-19-26-22(24)21-17-10-5-4-6-11-18(17)31-23(21)27-19/h7-9,12H,3-6,10-11,13-14H2,1-2H3,(H,25,29)(H2,24,26,27)
InChIKeySFFFKPURYGKHNC-UHFFFAOYSA-N
XLogP4.01
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394
methyl 2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60674332
N-(3-methoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928953
ethyl 4-(3-methoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3630133
N-(3-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986161
N-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 2383356
ethyl 2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60674331
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate
CID 25315948
N-(4-acetamidophenyl)-2-[ethyl-[(3-methoxyphenyl)methyl]amino]acetamide
CID 8779580
2-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
CID 15644255
2-[[2-(3-bromoanilino)-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 9026006
methyl 4-[[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]methyl]benzoate
CID 9026172

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide (CID 46594862) is 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide is CCN(CC(=O)Nc1cccc(OC)c1)Cc1nc(N)c2c3c(sc2n1)CCCCC3.
What is the InChIKey of 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide?
The InChIKey is SFFFKPURYGKHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-3-28(14-20(29)25-15-8-7-9-16(12-15)30-2)13-19-26-22(24)21-17-10-5-4-6-11-18(17)31-23(21)27-19/h7-9,12H,3-6,10-11,13-14H2,1-2H3,(H,25,29)(H2,24,26,27).
What are the key properties of 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide?
2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide has a molecular weight of 439.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 46594862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).