1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one

C19H26N4OS — CID 139599528

IUPAC1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1ncc(CN2CCCN(C(=O)CCCc3cccs3)CC2)cn1
InChIInChI=1S/C19H26N4OS/c1-16-20-13-17(14-21-16)15-22-8-4-9-23(11-10-22)19(24)7-2-5-18-6-3-12-25-18/h3,6,12-14H,2,4-5,7-11,15H2,1H3
InChIKeyYEJWFSVEEGARBT-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.90
Rot. Bonds6

About 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one

1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 139599528) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID139599528
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1ncc(CN2CCCN(C(=O)CCCc3cccs3)CC2)cn1
InChIInChI=1S/C19H26N4OS/c1-16-20-13-17(14-21-16)15-22-8-4-9-23(11-10-22)19(24)7-2-5-18-6-3-12-25-18/h3,6,12-14H,2,4-5,7-11,15H2,1H3
InChIKeyYEJWFSVEEGARBT-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one with MolForge

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134017459
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 80665416
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78788636
6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 138809073
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95325652
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
2-(4-ethoxyphenyl)-1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599072

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one (CID 139599528) is 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one is Cc1ncc(CN2CCCN(C(=O)CCCc3cccs3)CC2)cn1.
What is the InChIKey of 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is YEJWFSVEEGARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-16-20-13-17(14-21-16)15-22-8-4-9-23(11-10-22)19(24)7-2-5-18-6-3-12-25-18/h3,6,12-14H,2,4-5,7-11,15H2,1H3.
What are the key properties of 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 358.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 139599528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).