N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine

C20H28F3N3O4S2 — CID 24790953

IUPACN-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine
SMILESCC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1
InChIInChI=1S/C20H28F3N3O4S2/c1-14(2)29-12-4-9-25(3)15-7-10-26(11-8-15)32(27,28)19-6-5-17(31-19)16-13-18(24-30-16)20(21,22)23/h5-6,13-15H,4,7-12H2,1-3H3
InChIKeyLBPBNPOAXMEMQD-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.32
Rot. Bonds9

About N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine

N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine (PubChem CID 24790953) has the molecular formula C20H28F3N3O4S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine
PubChem CID24790953
Molecular FormulaC20H28F3N3O4S2
Molecular Weight495.59 g/mol
Exact Mass495.15
IUPAC NameN-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine
SMILESCC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1
InChIInChI=1S/C20H28F3N3O4S2/c1-14(2)29-12-4-9-25(3)15-7-10-26(11-8-15)32(27,28)19-6-5-17(31-19)16-13-18(24-30-16)20(21,22)23/h5-6,13-15H,4,7-12H2,1-3H3
InChIKeyLBPBNPOAXMEMQD-UHFFFAOYSA-N
XLogP4.32
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
3-Methyl-5-[5-(piperidinosulfonyl)-2-thienyl]isoxazole
CID 20936285
3-Methyl-5-[5-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole
CID 20936239
1-Methyl-4-({5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophen-2-YL}sulfonyl)piperazine
CID 2742815
1-(4-Fluorophenyl)-4-{[5-(3-methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazine
CID 20936252
Ethyl 1-{[5-(3-methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperidine-3-carboxylate
CID 20936254
1-Ethyl-4-{[5-(3-methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazine
CID 20936267
1-(2-Fluorophenyl)-4-{[5-(3-methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazine
CID 20936271
N-cyclohexyl-N-methyl-5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophene-2-sulfonamide
CID 45106723
5-(5-Piperidin-1-ylsulfonylthiophen-2-yl)-3-(trifluoromethyl)-1,2-oxazole
CID 45106725

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine?
The IUPAC name of N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine (CID 24790953) is N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine.
What is the SMILES notation for N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine?
The canonical SMILES for N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine is CC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1.
What is the InChIKey of N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine?
The InChIKey is LBPBNPOAXMEMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O4S2/c1-14(2)29-12-4-9-25(3)15-7-10-26(11-8-15)32(27,28)19-6-5-17(31-19)16-13-18(24-30-16)20(21,22)23/h5-6,13-15H,4,7-12H2,1-3H3.
What are the key properties of N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine?
N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine has a molecular weight of 495.59 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-propan-2-yloxypropyl)-1-[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylpiperidin-4-amine is sourced from PubChem (CID 24790953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).