N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C19H28N4O3S2 — CID 7911077

IUPACN,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCC[C@H](C)C3)c(=S)o2)c1
InChIInChI=1S/C19H28N4O3S2/c1-4-22(5-2)28(24,25)17-10-6-9-16(12-17)18-20-23(19(27)26-18)14-21-11-7-8-15(3)13-21/h6,9-10,12,15H,4-5,7-8,11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyPIMFLGKOLUGVKH-HNNXBMFYSA-N
MW424.59 g/mol
LogP3.59
Rot. Bonds7

About N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide

N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 7911077) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID7911077
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC NameN,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCC[C@H](C)C3)c(=S)o2)c1
InChIInChI=1S/C19H28N4O3S2/c1-4-22(5-2)28(24,25)17-10-6-9-16(12-17)18-20-23(19(27)26-18)14-21-11-7-8-15(3)13-21/h6,9-10,12,15H,4-5,7-8,11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyPIMFLGKOLUGVKH-HNNXBMFYSA-N
XLogP3.59
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 7911077) is N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCC[C@H](C)C3)c(=S)o2)c1.
What is the InChIKey of N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is PIMFLGKOLUGVKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-4-22(5-2)28(24,25)17-10-6-9-16(12-17)18-20-23(19(27)26-18)14-21-11-7-8-15(3)13-21/h6,9-10,12,15H,4-5,7-8,11,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 424.59 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 7911077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).