4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione

C25H30N4O3S — CID 45210438

IUPAC4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1nccs1)N1C(=O)c2cccc(N3CCCC(C(=O)N4CCCCCC4)C3)c2C1=O
InChIInChI=1S/C25H30N4O3S/c1-17(22-26-11-15-33-22)29-24(31)19-9-6-10-20(21(19)25(29)32)28-14-7-8-18(16-28)23(30)27-12-4-2-3-5-13-27/h6,9-11,15,17-18H,2-5,7-8,12-14,16H2,1H3
InChIKeyLTVMAKWWQZIULB-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.12
Rot. Bonds4

About 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione

4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 45210438) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
PubChem CID45210438
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1nccs1)N1C(=O)c2cccc(N3CCCC(C(=O)N4CCCCCC4)C3)c2C1=O
InChIInChI=1S/C25H30N4O3S/c1-17(22-26-11-15-33-22)29-24(31)19-9-6-10-20(21(19)25(29)32)28-14-7-8-18(16-28)23(30)27-12-4-2-3-5-13-27/h6,9-11,15,17-18H,2-5,7-8,12-14,16H2,1H3
InChIKeyLTVMAKWWQZIULB-UHFFFAOYSA-N
XLogP4.12
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480164
N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide
CID 45241845
4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 98296819
1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 25465158
4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione
CID 125178672
4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45252976
4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 26353798
4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45213895
4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75193018
(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125156714
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42471256
4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45171553

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione (CID 45210438) is 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione is CC(c1nccs1)N1C(=O)c2cccc(N3CCCC(C(=O)N4CCCCCC4)C3)c2C1=O.
What is the InChIKey of 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is LTVMAKWWQZIULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17(22-26-11-15-33-22)29-24(31)19-9-6-10-20(21(19)25(29)32)28-14-7-8-18(16-28)23(30)27-12-4-2-3-5-13-27/h6,9-11,15,17-18H,2-5,7-8,12-14,16H2,1H3.
What are the key properties of 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 466.61 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 45210438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).