N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C23H25N3O4S2 — CID 650250

IUPACN-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(-c2csc(N3CCC(NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1
InChIInChI=1S/C23H25N3O4S2/c1-16-2-4-17(5-3-16)20-15-31-23(24-20)26-10-8-18(9-11-26)25-32(27,28)19-6-7-21-22(14-19)30-13-12-29-21/h2-7,14-15,18,25H,8-13H2,1H3
InChIKeyIYJMSEMFSSBVGH-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.84
Rot. Bonds5

About N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 650250) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID650250
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC NameN-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(-c2csc(N3CCC(NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1
InChIInChI=1S/C23H25N3O4S2/c1-16-2-4-17(5-3-16)20-15-31-23(24-20)26-10-8-18(9-11-26)25-32(27,28)19-6-7-21-22(14-19)30-13-12-29-21/h2-7,14-15,18,25H,8-13H2,1H3
InChIKeyIYJMSEMFSSBVGH-UHFFFAOYSA-N
XLogP3.84
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 650250) is N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccc(-c2csc(N3CCC(NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1.
What is the InChIKey of N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is IYJMSEMFSSBVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-16-2-4-17(5-3-16)20-15-31-23(24-20)26-10-8-18(9-11-26)25-32(27,28)19-6-7-21-22(14-19)30-13-12-29-21/h2-7,14-15,18,25H,8-13H2,1H3.
What are the key properties of N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 471.60 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 650250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).