4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C24H30N4O3S2 — CID 166921401

IUPAC4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1Cc2c(SCc3csc(CNC4CCCC4)n3)cccc2C1=O
InChIInChI=1S/C24H30N4O3S2/c1-16(9-10-22(30)26-15-29)28-12-20-19(24(28)31)7-4-8-21(20)32-13-18-14-33-23(27-18)11-25-17-5-2-3-6-17/h4,7-8,14-17,25H,2-3,5-6,9-13H2,1H3,(H,26,29,30)
InChIKeyCBNRQHIDJNNMHH-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.86
Rot. Bonds11

About 4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 166921401) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
PubChem CID166921401
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC Name4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1Cc2c(SCc3csc(CNC4CCCC4)n3)cccc2C1=O
InChIInChI=1S/C24H30N4O3S2/c1-16(9-10-22(30)26-15-29)28-12-20-19(24(28)31)7-4-8-21(20)32-13-18-14-33-23(27-18)11-25-17-5-2-3-6-17/h4,7-8,14-17,25H,2-3,5-6,9-13H2,1H3,(H,26,29,30)
InChIKeyCBNRQHIDJNNMHH-UHFFFAOYSA-N
XLogP3.86
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 166921401) is 4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CC(CCC(=O)NC=O)N1Cc2c(SCc3csc(CNC4CCCC4)n3)cccc2C1=O.
What is the InChIKey of 4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The InChIKey is CBNRQHIDJNNMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-16(9-10-22(30)26-15-29)28-12-20-19(24(28)31)7-4-8-21(20)32-13-18-14-33-23(27-18)11-25-17-5-2-3-6-17/h4,7-8,14-17,25H,2-3,5-6,9-13H2,1H3,(H,26,29,30).
What are the key properties of 4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 486.66 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 166921401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).