4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide

C15H15ClN2O3S — CID 4841050

IUPAC4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide
SMILESO=C(CCCCl)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C15H15ClN2O3S/c16-5-1-2-14(19)18-15-17-11(9-22-15)10-3-4-12-13(8-10)21-7-6-20-12/h3-4,8-9H,1-2,5-7H2,(H,17,18,19)
InChIKeyHJSWUMGXUDRBDH-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.54
Rot. Bonds5

About 4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide

4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 4841050) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide
PubChem CID4841050
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide
SMILESO=C(CCCCl)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C15H15ClN2O3S/c16-5-1-2-14(19)18-15-17-11(9-22-15)10-3-4-12-13(8-10)21-7-6-20-12/h3-4,8-9H,1-2,5-7H2,(H,17,18,19)
InChIKeyHJSWUMGXUDRBDH-UHFFFAOYSA-N
XLogP3.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide (CID 4841050) is 4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide is O=C(CCCCl)Nc1nc(-c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of 4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is HJSWUMGXUDRBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c16-5-1-2-14(19)18-15-17-11(9-22-15)10-3-4-12-13(8-10)21-7-6-20-12/h3-4,8-9H,1-2,5-7H2,(H,17,18,19).
What are the key properties of 4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide?
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 338.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 4841050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).