(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide

C20H17F2N3O3S — CID 51574615

IUPAC(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H17F2N3O3S/c1-10(25-18(27)12-4-2-3-5-13(12)19(25)28)17(26)24-20-23-16(9-29-20)11-6-7-14(21)15(22)8-11/h2-3,6-10,12-13H,4-5H2,1H3,(H,23,24,26)/t10-,12+,13+/m0/s1
InChIKeyQFBGIEXSWRROJI-CYZMBNFOSA-N
MW417.44 g/mol
LogP3.37
Rot. Bonds4

About (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 51574615) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID51574615
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H17F2N3O3S/c1-10(25-18(27)12-4-2-3-5-13(12)19(25)28)17(26)24-20-23-16(9-29-20)11-6-7-14(21)15(22)8-11/h2-3,6-10,12-13H,4-5H2,1H3,(H,23,24,26)/t10-,12+,13+/m0/s1
InChIKeyQFBGIEXSWRROJI-CYZMBNFOSA-N
XLogP3.37
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 7024090
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 6590995
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 2091161
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112793771
(2R)-2-(carbamoylamino)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 8801390
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] propanoate
CID 7851224
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 55845498
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
CID 30736458
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 7775931
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 2090365
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4682616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide (CID 51574615) is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide is C[C@@H](C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is QFBGIEXSWRROJI-CYZMBNFOSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-10(25-18(27)12-4-2-3-5-13(12)19(25)28)17(26)24-20-23-16(9-29-20)11-6-7-14(21)15(22)8-11/h2-3,6-10,12-13H,4-5H2,1H3,(H,23,24,26)/t10-,12+,13+/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide?
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 417.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 51574615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).