1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone

C17H22N4OS — CID 135117082

IUPAC1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCCN(Cc3cccs3)CC2)nc1C
InChIInChI=1S/C17H22N4OS/c1-13-16(14(2)22)11-18-17(19-13)21-7-4-6-20(8-9-21)12-15-5-3-10-23-15/h3,5,10-11H,4,6-9,12H2,1-2H3
InChIKeyIWEWLNGOLUVCIZ-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.76
Rot. Bonds4

About 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone

1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone (PubChem CID 135117082) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone
PubChem CID135117082
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCCN(Cc3cccs3)CC2)nc1C
InChIInChI=1S/C17H22N4OS/c1-13-16(14(2)22)11-18-17(19-13)21-7-4-6-20(8-9-21)12-15-5-3-10-23-15/h3,5,10-11H,4,6-9,12H2,1-2H3
InChIKeyIWEWLNGOLUVCIZ-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone with MolForge

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Related Compounds

5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
CID 134706201
4-methyl-2-morpholin-4-yl-N-(2-thiophen-2-ylethyl)pyrimidine-5-carboxamide
CID 20959640
3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053960
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60949286
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
5-(4-methylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-4,6-diamine
CID 21101327
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
4-methyl-2-(4-propylpiperazin-1-yl)pyrimidine-5-carboxylic acid
CID 83181655
2-methyl-3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]quinoxaline
CID 77085343
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone (CID 135117082) is 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2CCCN(Cc3cccs3)CC2)nc1C.
What is the InChIKey of 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone?
The InChIKey is IWEWLNGOLUVCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-16(14(2)22)11-18-17(19-13)21-7-4-6-20(8-9-21)12-15-5-3-10-23-15/h3,5,10-11H,4,6-9,12H2,1-2H3.
What are the key properties of 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone?
1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone has a molecular weight of 330.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 135117082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).