6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide

C24H22N4O3S — CID 99987862

IUPAC6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1nccs1
InChIInChI=1S/C24H22N4O3S/c29-20(26-24-25-13-15-32-24)12-2-1-7-14-27-21-16-8-3-4-9-17(16)23(31)28(21)19-11-6-5-10-18(19)22(27)30/h3-6,8-11,13,15,21H,1-2,7,12,14H2,(H,25,26,29)/t21-/m0/s1
InChIKeyCCNBYBGRCIVDDP-NRFANRHFSA-N
MW446.53 g/mol
LogP4.46
Rot. Bonds7

About 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide

6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide (PubChem CID 99987862) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide.

Molecular Properties

Compound Name6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide
PubChem CID99987862
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1nccs1
InChIInChI=1S/C24H22N4O3S/c29-20(26-24-25-13-15-32-24)12-2-1-7-14-27-21-16-8-3-4-9-17(16)23(31)28(21)19-11-6-5-10-18(19)22(27)30/h3-6,8-11,13,15,21H,1-2,7,12,14H2,(H,25,26,29)/t21-/m0/s1
InChIKeyCCNBYBGRCIVDDP-NRFANRHFSA-N
XLogP4.46
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 110207138
7-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)heptanamide
CID 3148603
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-imidazol-2-yl)butanamide
CID 127253247
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide
CID 99993178
6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)hexanamide
CID 91638179
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide
CID 99994661
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 719768
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide
CID 99991887
N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
CID 110207880
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-imidazol-2-yl)propanamide
CID 125428315
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide
CID 99994801

Frequently Asked Questions

What is the IUPAC name of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide?
The IUPAC name of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide (CID 99987862) is 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide.
What is the SMILES notation for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide?
The canonical SMILES for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1nccs1.
What is the InChIKey of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide?
The InChIKey is CCNBYBGRCIVDDP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N4O3S/c29-20(26-24-25-13-15-32-24)12-2-1-7-14-27-21-16-8-3-4-9-17(16)23(31)28(21)19-11-6-5-10-18(19)22(27)30/h3-6,8-11,13,15,21H,1-2,7,12,14H2,(H,25,26,29)/t21-/m0/s1.
What are the key properties of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide?
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide has a molecular weight of 446.53 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 99987862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).