2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione

C17H19N3O2S — CID 99855729

IUPAC2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione
SMILESCc1ncsc1CN[C@@H](C)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19N3O2S/c1-11(18-9-15-12(2)19-10-23-15)7-8-20-16(21)13-5-3-4-6-14(13)17(20)22/h3-6,10-11,18H,7-9H2,1-2H3/t11-/m0/s1
InChIKeyAIWWQNFBOJYMFV-NSHDSACASA-N
MW329.43 g/mol
LogP2.62
Rot. Bonds6

About 2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione

2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione (PubChem CID 99855729) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione
PubChem CID99855729
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione
SMILESCc1ncsc1CN[C@@H](C)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19N3O2S/c1-11(18-9-15-12(2)19-10-23-15)7-8-20-16(21)13-5-3-4-6-14(13)17(20)22/h3-6,10-11,18H,7-9H2,1-2H3/t11-/m0/s1
InChIKeyAIWWQNFBOJYMFV-NSHDSACASA-N
XLogP2.62
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione (CID 99855729) is 2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione is Cc1ncsc1CN[C@@H](C)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione?
The InChIKey is AIWWQNFBOJYMFV-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11(18-9-15-12(2)19-10-23-15)7-8-20-16(21)13-5-3-4-6-14(13)17(20)22/h3-6,10-11,18H,7-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione?
2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione has a molecular weight of 329.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 99855729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).