3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C26H27N5O3S — CID 162728935

IUPAC3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2cccc(C#Cc3ncc(CN4CCCCCC4)s3)c2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C26H27N5O3S/c1-17-28-20-8-6-7-18(24(20)26(34)31(17)21-10-11-22(32)29-25(21)33)9-12-23-27-15-19(35-23)16-30-13-4-2-3-5-14-30/h6-8,15,21H,2-5,10-11,13-14,16H2,1H3,(H,29,32,33)
InChIKeyRALYFXPQSTYKLU-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.91
Rot. Bonds3

About 3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 162728935) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
PubChem CID162728935
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2cccc(C#Cc3ncc(CN4CCCCCC4)s3)c2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C26H27N5O3S/c1-17-28-20-8-6-7-18(24(20)26(34)31(17)21-10-11-22(32)29-25(21)33)9-12-23-27-15-19(35-23)16-30-13-4-2-3-5-14-30/h6-8,15,21H,2-5,10-11,13-14,16H2,1H3,(H,29,32,33)
InChIKeyRALYFXPQSTYKLU-UHFFFAOYSA-N
XLogP2.91
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 162728935) is 3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2cccc(C#Cc3ncc(CN4CCCCCC4)s3)c2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The InChIKey is RALYFXPQSTYKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-17-28-20-8-6-7-18(24(20)26(34)31(17)21-10-11-22(32)29-25(21)33)9-12-23-27-15-19(35-23)16-30-13-4-2-3-5-14-30/h6-8,15,21H,2-5,10-11,13-14,16H2,1H3,(H,29,32,33).
What are the key properties of 3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 489.60 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 162728935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).