1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

C18H24N4OS — CID 126440281

IUPAC1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESc1csc(CN2CCCN(c3cc([C@H]4CCOC4)ncn3)CC2)c1
InChIInChI=1S/C18H24N4OS/c1-3-16(24-10-1)12-21-5-2-6-22(8-7-21)18-11-17(19-14-20-18)15-4-9-23-13-15/h1,3,10-11,14-15H,2,4-9,12-13H2/t15-/m0/s1
InChIKeyXTRYFKIBWMRNHJ-HNNXBMFYSA-N
MW344.48 g/mol
LogP2.75
Rot. Bonds4

About 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 126440281) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID126440281
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESc1csc(CN2CCCN(c3cc([C@H]4CCOC4)ncn3)CC2)c1
InChIInChI=1S/C18H24N4OS/c1-3-16(24-10-1)12-21-5-2-6-22(8-7-21)18-11-17(19-14-20-18)15-4-9-23-13-15/h1,3,10-11,14-15H,2,4-9,12-13H2/t15-/m0/s1
InChIKeyXTRYFKIBWMRNHJ-HNNXBMFYSA-N
XLogP2.75
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane with MolForge

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Related Compounds

1-[6-(oxolan-3-yl)pyrimidin-4-yl]piperidin-4-ol
CID 126848783
[1-[6-(oxolan-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 119064003
1-[4-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone
CID 126451063
1-[4-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone
CID 126451064
1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 126438234
tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 126849871
4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-6-(oxolan-3-yl)pyrimidine
CID 119070926
1-[2-[1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 126436676
4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine
CID 133416457
4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70777632
1-[6-(oxolan-3-yl)pyrimidin-4-yl]-4-pyridin-3-ylpiperidin-4-ol
CID 118779088
1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-pyridin-3-ylpiperidin-4-ol
CID 125165448

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane (CID 126440281) is 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane is c1csc(CN2CCCN(c3cc([C@H]4CCOC4)ncn3)CC2)c1.
What is the InChIKey of 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is XTRYFKIBWMRNHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-3-16(24-10-1)12-21-5-2-6-22(8-7-21)18-11-17(19-14-20-18)15-4-9-23-13-15/h1,3,10-11,14-15H,2,4-9,12-13H2/t15-/m0/s1.
What are the key properties of 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 344.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 126440281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).