N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide

C19H26F3N3O3S2 — CID 45106774

IUPACN-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide
SMILESCC(C)CCN1CCC(CNS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1
InChIInChI=1S/C19H26F3N3O3S2/c1-13(2)5-8-25-9-6-14(7-10-25)12-23-30(26,27)18-4-3-16(29-18)15-11-17(24-28-15)19(20,21)22/h3-4,11,13-14,23H,5-10,12H2,1-2H3
InChIKeyCSJSIXHRAYTCTI-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.46
Rot. Bonds8

About N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide

N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide (PubChem CID 45106774) has the molecular formula C19H26F3N3O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide
PubChem CID45106774
Molecular FormulaC19H26F3N3O3S2
Molecular Weight465.56 g/mol
Exact Mass465.14
IUPAC NameN-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide
SMILESCC(C)CCN1CCC(CNS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1
InChIInChI=1S/C19H26F3N3O3S2/c1-13(2)5-8-25-9-6-14(7-10-25)12-23-30(26,27)18-4-3-16(29-18)15-11-17(24-28-15)19(20,21)22/h3-4,11,13-14,23H,5-10,12H2,1-2H3
InChIKeyCSJSIXHRAYTCTI-UHFFFAOYSA-N
XLogP4.46
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N~2~-ethyl-5-(3-methyl-5-isoxazolyl)-N~2~-phenyl-2-thiophenesulfonamide
CID 16024985
1-Methyl-4-{[5-(3-methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazine
CID 20936233
1-{[5-(3-Methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 20936242
(3R,4S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl-4-propylpyrrolidin-3-amine
CID 72852899
3-Methyl-5-[5-(piperidinosulfonyl)-2-thienyl]isoxazole
CID 20936285
2-{[5-(3-Methylisoxazol-5-yl)thien-2-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
CID 20936215
3-Methyl-5-[5-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole
CID 20936239
5-(3-methyl-1,2-oxazol-5-yl)-N-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 16024975
N-benzyl-N-[2-(dimethylamino)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 16025221
N-ethyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-methylphenyl)thiophene-2-sulfonamide
CID 20936222
2-Methyl-4-{[5-(3-methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}-1-(3-methylphenyl)piperazine
CID 20936224
N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine
CID 24790953

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide (CID 45106774) is N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide is CC(C)CCN1CCC(CNS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1.
What is the InChIKey of N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide?
The InChIKey is CSJSIXHRAYTCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3S2/c1-13(2)5-8-25-9-6-14(7-10-25)12-23-30(26,27)18-4-3-16(29-18)15-11-17(24-28-15)19(20,21)22/h3-4,11,13-14,23H,5-10,12H2,1-2H3.
What are the key properties of N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide?
N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide has a molecular weight of 465.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 45106774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).