3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C30H35N5O3S — CID 162728972

IUPAC3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2cccc(CCc3ncc(CNC45CC6CC(CC(C6)C4)C5)s3)c2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C30H35N5O3S/c1-17-33-23-4-2-3-21(27(23)29(38)35(17)24-6-7-25(36)34-28(24)37)5-8-26-31-15-22(39-26)16-32-30-12-18-9-19(13-30)11-20(10-18)14-30/h2-4,15,18-20,24,32H,5-14,16H2,1H3,(H,34,36,37)
InChIKeyMEQNBCXEEFAEPS-UHFFFAOYSA-N
MW545.71 g/mol
LogP3.98
Rot. Bonds7

About 3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 162728972) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
PubChem CID162728972
Molecular FormulaC30H35N5O3S
Molecular Weight545.71 g/mol
Exact Mass545.25
IUPAC Name3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2cccc(CCc3ncc(CNC45CC6CC(CC(C6)C4)C5)s3)c2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C30H35N5O3S/c1-17-33-23-4-2-3-21(27(23)29(38)35(17)24-6-7-25(36)34-28(24)37)5-8-26-31-15-22(39-26)16-32-30-12-18-9-19(13-30)11-20(10-18)14-30/h2-4,15,18-20,24,32H,5-14,16H2,1H3,(H,34,36,37)
InChIKeyMEQNBCXEEFAEPS-UHFFFAOYSA-N
XLogP3.98
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093683
(3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093644
3-(5-hydroxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146598490
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
4-chloro-N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]benzamide
CID 24963674
N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(fluoromethyl)benzamide
CID 66656780
1-(3-chloro-4-methylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]urea
CID 24963670
[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl pyridine-2-carboxylate
CID 142699709
(3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093723
3-(2-methyl-4-oxo-5-prop-1-ynylquinazolin-3-yl)piperidine-2,6-dione
CID 155178271
(3R)-3-(5-cycloheptyliodanuidyl-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 164567289
[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]carbamoylmercury
CID 144668416

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 162728972) is 3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2cccc(CCc3ncc(CNC45CC6CC(CC(C6)C4)C5)s3)c2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The InChIKey is MEQNBCXEEFAEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-17-33-23-4-2-3-21(27(23)29(38)35(17)24-6-7-25(36)34-28(24)37)5-8-26-31-15-22(39-26)16-32-30-12-18-9-19(13-30)11-20(10-18)14-30/h2-4,15,18-20,24,32H,5-14,16H2,1H3,(H,34,36,37).
What are the key properties of 3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 545.71 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 162728972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).