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

C19H27N5O4S2 — CID 42920639

IUPAC7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1
InChIInChI=1S/C19H27N5O4S2/c1-2-30(27,28)23-5-3-15(4-6-23)18(26)22-9-7-21(8-10-22)14-16-13-17(25)24-11-12-29-19(24)20-16/h11-13,15H,2-10,14H2,1H3
InChIKeyRSMWNKZHEGSLJA-UHFFFAOYSA-N
MW453.59 g/mol
LogP0.46
Rot. Bonds5

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

7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42920639) has the molecular formula C19H27N5O4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42920639
Molecular FormulaC19H27N5O4S2
Molecular Weight453.59 g/mol
Exact Mass453.15
IUPAC Name7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1
InChIInChI=1S/C19H27N5O4S2/c1-2-30(27,28)23-5-3-15(4-6-23)18(26)22-9-7-21(8-10-22)14-16-13-17(25)24-11-12-29-19(24)20-16/h11-13,15H,2-10,14H2,1H3
InChIKeyRSMWNKZHEGSLJA-UHFFFAOYSA-N
XLogP0.46
TPSA95.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42920639) is 7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1.
What is the InChIKey of 7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RSMWNKZHEGSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S2/c1-2-30(27,28)23-5-3-15(4-6-23)18(26)22-9-7-21(8-10-22)14-16-13-17(25)24-11-12-29-19(24)20-16/h11-13,15H,2-10,14H2,1H3.
What are the key properties of 7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 453.59 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42920639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).