7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H29N5O2S — CID 45281744

IUPAC7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCC(C(=O)N4CCCCCC4)CC3)nc2s1
InChIInChI=1S/C20H29N5O2S/c1-2-17-22-25-18(26)13-16(21-20(25)28-17)14-23-11-7-15(8-12-23)19(27)24-9-5-3-4-6-10-24/h13,15H,2-12,14H2,1H3
InChIKeyWLJFPTHUAGCAIS-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.33
Rot. Bonds4

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

7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 45281744) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID45281744
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCC(C(=O)N4CCCCCC4)CC3)nc2s1
InChIInChI=1S/C20H29N5O2S/c1-2-17-22-25-18(26)13-16(21-20(25)28-17)14-23-11-7-15(8-12-23)19(27)24-9-5-3-4-6-10-24/h13,15H,2-12,14H2,1H3
InChIKeyWLJFPTHUAGCAIS-UHFFFAOYSA-N
XLogP2.33
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 45281744) is 7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN3CCC(C(=O)N4CCCCCC4)CC3)nc2s1.
What is the InChIKey of 7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WLJFPTHUAGCAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-2-17-22-25-18(26)13-16(21-20(25)28-17)14-23-11-7-15(8-12-23)19(27)24-9-5-3-4-6-10-24/h13,15H,2-12,14H2,1H3.
What are the key properties of 7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 403.55 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 45281744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).