2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid

C19H27N7O3S — CID 162425113

IUPAC2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid
SMILESCC(=O)N1CCCN(c2nc(NCCc3cccs3)nc(N(C)CC(=O)O)n2)CC1
InChIInChI=1S/C19H27N7O3S/c1-14(27)25-8-4-9-26(11-10-25)19-22-17(20-7-6-15-5-3-12-30-15)21-18(23-19)24(2)13-16(28)29/h3,5,12H,4,6-11,13H2,1-2H3,(H,28,29)(H,20,21,22,23)
InChIKeyQYUIOYXDVXTREL-UHFFFAOYSA-N
MW433.54 g/mol
LogP1.17
Rot. Bonds8

About 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid

2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid (PubChem CID 162425113) has the molecular formula C19H27N7O3S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid
PubChem CID162425113
Molecular FormulaC19H27N7O3S
Molecular Weight433.54 g/mol
Exact Mass433.19
IUPAC Name2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid
SMILESCC(=O)N1CCCN(c2nc(NCCc3cccs3)nc(N(C)CC(=O)O)n2)CC1
InChIInChI=1S/C19H27N7O3S/c1-14(27)25-8-4-9-26(11-10-25)19-22-17(20-7-6-15-5-3-12-30-15)21-18(23-19)24(2)13-16(28)29/h3,5,12H,4,6-11,13H2,1-2H3,(H,28,29)(H,20,21,22,23)
InChIKeyQYUIOYXDVXTREL-UHFFFAOYSA-N
XLogP1.17
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-piperidin-1-yl-2-N-(2-thiophen-2-ylethyl)-1,3,5-triazine-2,4-diamine
CID 80772845
1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone
CID 80901624
1-[4-[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 80751565
2-(4-acetyl-1,4-diazepan-1-yl)-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 27133290
4-N-methyl-6-piperidin-1-yl-4-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80774971
6-chloro-2-N-methyl-4-N-propyl-2-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80781480
2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-(2-thiophen-2-ylethyl)butanamide
CID 143155083
1-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 66903028
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
4-N,4-N-dimethyl-6-(4-methylpiperazin-1-yl)-2-N-propyl-1,3,5-triazine-2,4-diamine
CID 80767336
3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61190024
4-N-methyl-6-pyrazol-1-yl-2-N-(2-thiophen-2-ylethyl)-1,3,5-triazine-2,4-diamine
CID 80772976

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid (CID 162425113) is 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid is CC(=O)N1CCCN(c2nc(NCCc3cccs3)nc(N(C)CC(=O)O)n2)CC1.
What is the InChIKey of 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid?
The InChIKey is QYUIOYXDVXTREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O3S/c1-14(27)25-8-4-9-26(11-10-25)19-22-17(20-7-6-15-5-3-12-30-15)21-18(23-19)24(2)13-16(28)29/h3,5,12H,4,6-11,13H2,1-2H3,(H,28,29)(H,20,21,22,23).
What are the key properties of 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid?
2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid has a molecular weight of 433.54 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 162425113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).