N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide

C19H18N4O7S2 — CID 53126458

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
SMILESO=C(c1nc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)no1)N1CCOCC1
InChIInChI=1S/C19H18N4O7S2/c24-19(23-3-5-27-6-4-23)18-21-17(22-30-18)13-8-16(31-10-13)32(25,26)20-9-12-1-2-14-15(7-12)29-11-28-14/h1-2,7-8,10,20H,3-6,9,11H2
InChIKeyKMMTYFMZEFQBLV-UHFFFAOYSA-N
MW478.51 g/mol
LogP1.48
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide (PubChem CID 53126458) has the molecular formula C19H18N4O7S2 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
PubChem CID53126458
Molecular FormulaC19H18N4O7S2
Molecular Weight478.51 g/mol
Exact Mass478.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
SMILESO=C(c1nc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)no1)N1CCOCC1
InChIInChI=1S/C19H18N4O7S2/c24-19(23-3-5-27-6-4-23)18-21-17(22-30-18)13-8-16(31-10-13)32(25,26)20-9-12-1-2-14-15(7-12)29-11-28-14/h1-2,7-8,10,20H,3-6,9,11H2
InChIKeyKMMTYFMZEFQBLV-UHFFFAOYSA-N
XLogP1.48
TPSA133.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204908
N-(pyridin-3-ylmethyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126332
N-(2,3-dimethylphenyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126447
N-(2-chloro-4-methylphenyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126466
N-(2-fluorophenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126357
4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(2-morpholin-4-yl-2-oxoethyl)thiophene-2-sulfonamide
CID 50829012
N-(3-chlorophenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126338
N-(2,5-diethoxyphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126413
N-(1,3-benzodioxol-5-yl)-2-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]acetamide
CID 50829166
[4-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-1-yl]phenyl]-morpholin-4-ylmethanone
CID 26361591
[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324376
[4-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109206408

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide (CID 53126458) is N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide is O=C(c1nc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)no1)N1CCOCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is KMMTYFMZEFQBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7S2/c24-19(23-3-5-27-6-4-23)18-21-17(22-30-18)13-8-16(31-10-13)32(25,26)20-9-12-1-2-14-15(7-12)29-11-28-14/h1-2,7-8,10,20H,3-6,9,11H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 478.51 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 53126458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).