7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C26H28N4O3S — CID 17393014

IUPAC7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1oc2ccccc2c1/C=C/C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C26H28N4O3S/c1-2-3-7-22-21(20-6-4-5-8-23(20)33-22)9-10-24(31)29-13-11-28(12-14-29)18-19-17-25(32)30-15-16-34-26(30)27-19/h4-6,8-10,15-17H,2-3,7,11-14,18H2,1H3/b10-9+
InChIKeyXOLYQKZKTSPPPO-MDZDMXLPSA-N
MW476.60 g/mol
LogP4.20
Rot. Bonds7

About 7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 17393014) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID17393014
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1oc2ccccc2c1/C=C/C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C26H28N4O3S/c1-2-3-7-22-21(20-6-4-5-8-23(20)33-22)9-10-24(31)29-13-11-28(12-14-29)18-19-17-25(32)30-15-16-34-26(30)27-19/h4-6,8-10,15-17H,2-3,7,11-14,18H2,1H3/b10-9+
InChIKeyXOLYQKZKTSPPPO-MDZDMXLPSA-N
XLogP4.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 17393014) is 7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCCCc1oc2ccccc2c1/C=C/C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XOLYQKZKTSPPPO-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-2-3-7-22-21(20-6-4-5-8-23(20)33-22)9-10-24(31)29-13-11-28(12-14-29)18-19-17-25(32)30-15-16-34-26(30)27-19/h4-6,8-10,15-17H,2-3,7,11-14,18H2,1H3/b10-9+.
What are the key properties of 7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 476.60 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 17393014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).