N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide

C21H25N3O4S2 — CID 38316030

IUPACN-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CCCC(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1)S(=O)(=O)c1cccs1
InChIInChI=1S/C21H25N3O4S2/c1-23(30(26,27)20-11-6-14-29-20)12-5-10-19(25)24-13-4-7-16(15-24)21-22-17-8-2-3-9-18(17)28-21/h2-3,6,8-9,11,14,16H,4-5,7,10,12-13,15H2,1H3/t16-/m1/s1
InChIKeyIFGLFZWCSIOOFN-MRXNPFEDSA-N
MW447.58 g/mol
LogP3.70
Rot. Bonds7

About N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide

N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide (PubChem CID 38316030) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide
PubChem CID38316030
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC NameN-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CCCC(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1)S(=O)(=O)c1cccs1
InChIInChI=1S/C21H25N3O4S2/c1-23(30(26,27)20-11-6-14-29-20)12-5-10-19(25)24-13-4-7-16(15-24)21-22-17-8-2-3-9-18(17)28-21/h2-3,6,8-9,11,14,16H,4-5,7,10,12-13,15H2,1H3/t16-/m1/s1
InChIKeyIFGLFZWCSIOOFN-MRXNPFEDSA-N
XLogP3.70
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 34729697
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 71882065
1-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-methylpyridin-2-one
CID 126808828
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 55653118
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 55653094
1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 124758192
ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate
CID 99793584
N-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide
CID 29465388
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118776934
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethanone
CID 91840708
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 71942088

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide (CID 38316030) is N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide is CN(CCCC(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is IFGLFZWCSIOOFN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-23(30(26,27)20-11-6-14-29-20)12-5-10-19(25)24-13-4-7-16(15-24)21-22-17-8-2-3-9-18(17)28-21/h2-3,6,8-9,11,14,16H,4-5,7,10,12-13,15H2,1H3/t16-/m1/s1.
What are the key properties of N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide?
N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 447.58 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 38316030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).