3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide

C22H22FN3O5S2 — CID 55866003

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ncc(Cc2ccccc2F)s1
InChIInChI=1S/C22H22FN3O5S2/c23-18-5-2-1-4-15(18)12-16-14-24-22(32-16)26-21(27)8-9-25-33(28,29)17-6-7-19-20(13-17)31-11-3-10-30-19/h1-2,4-7,13-14,25H,3,8-12H2,(H,24,26,27)
InChIKeyJUCBNJMHNBGOGQ-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.34
Rot. Bonds8

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 55866003) has the molecular formula C22H22FN3O5S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID55866003
Molecular FormulaC22H22FN3O5S2
Molecular Weight491.57 g/mol
Exact Mass491.10
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ncc(Cc2ccccc2F)s1
InChIInChI=1S/C22H22FN3O5S2/c23-18-5-2-1-4-15(18)12-16-14-24-22(32-16)26-21(27)8-9-25-33(28,29)17-6-7-19-20(13-17)31-11-3-10-30-19/h1-2,4-7,13-14,25H,3,8-12H2,(H,24,26,27)
InChIKeyJUCBNJMHNBGOGQ-UHFFFAOYSA-N
XLogP3.34
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55436363
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 55381565
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide
CID 55437911
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[6-(2-methoxyethoxy)-3-pyridinyl]propanamide
CID 55634006
N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide
CID 155019251
3-(benzenesulfonamido)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17225952
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2227870
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71897184
N-[4-(cyanomethyl)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9260903

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide (CID 55866003) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ncc(Cc2ccccc2F)s1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is JUCBNJMHNBGOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S2/c23-18-5-2-1-4-15(18)12-16-14-24-22(32-16)26-21(27)8-9-25-33(28,29)17-6-7-19-20(13-17)31-11-3-10-30-19/h1-2,4-7,13-14,25H,3,8-12H2,(H,24,26,27).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 491.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55866003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).