7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H25N5OS — CID 56899005

IUPAC7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCCC(N(C)C)CC3)nc2s1
InChIInChI=1S/C16H25N5OS/c1-4-14-18-21-15(22)10-12(17-16(21)23-14)11-20-8-5-6-13(7-9-20)19(2)3/h10,13H,4-9,11H2,1-3H3
InChIKeyYWBHCRRGECNEML-UHFFFAOYSA-N
MW335.48 g/mol
LogP1.63
Rot. Bonds4

About 7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 56899005) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is 7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID56899005
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC Name7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCCC(N(C)C)CC3)nc2s1
InChIInChI=1S/C16H25N5OS/c1-4-14-18-21-15(22)10-12(17-16(21)23-14)11-20-8-5-6-13(7-9-20)19(2)3/h10,13H,4-9,11H2,1-3H3
InChIKeyYWBHCRRGECNEML-UHFFFAOYSA-N
XLogP1.63
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde
CID 62655022
7-[(3-aminopiperidin-1-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 61295957
7-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92846194
7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47011003
2-ethyl-7-[(3-hydroxyazetidin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 63281999
7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 124754943
7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92707154
2-[cyclopropyl-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
CID 60833086
2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide
CID 155497317
7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid
CID 154922358
2-ethyl-7-[[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 72911655
2-ethyl-7-[[2-(furan-2-yl)azepan-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 70736480

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 56899005) is 7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN3CCCC(N(C)C)CC3)nc2s1.
What is the InChIKey of 7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is YWBHCRRGECNEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-4-14-18-21-15(22)10-12(17-16(21)23-14)11-20-8-5-6-13(7-9-20)19(2)3/h10,13H,4-9,11H2,1-3H3.
What are the key properties of 7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 335.48 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 56899005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).