7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H29N5O3S — CID 60527759

IUPAC7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)C1
InChIInChI=1S/C21H29N5O3S/c1-2-4-18(27)25-6-3-5-16(14-25)20(29)24-9-7-23(8-10-24)15-17-13-19(28)26-11-12-30-21(26)22-17/h11-13,16H,2-10,14-15H2,1H3
InChIKeyVEDJGBVAGZAVKK-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.44
Rot. Bonds5

About 7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 60527759) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID60527759
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)C1
InChIInChI=1S/C21H29N5O3S/c1-2-4-18(27)25-6-3-5-16(14-25)20(29)24-9-7-23(8-10-24)15-17-13-19(28)26-11-12-30-21(26)22-17/h11-13,16H,2-10,14-15H2,1H3
InChIKeyVEDJGBVAGZAVKK-UHFFFAOYSA-N
XLogP1.44
TPSA78.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 60527759) is 7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCCC(=O)N1CCCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)C1.
What is the InChIKey of 7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VEDJGBVAGZAVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-2-4-18(27)25-6-3-5-16(14-25)20(29)24-9-7-23(8-10-24)15-17-13-19(28)26-11-12-30-21(26)22-17/h11-13,16H,2-10,14-15H2,1H3.
What are the key properties of 7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 431.56 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 60527759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).