N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide

C19H23F3N4O4S2 — CID 31912931

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)s1
InChIInChI=1S/C19H23F3N4O4S2/c1-12(2)10-16-24-25-18(31-16)23-17(27)13-6-8-26(9-7-13)32(28,29)15-5-3-4-14(11-15)30-19(20,21)22/h3-5,11-13H,6-10H2,1-2H3,(H,23,25,27)
InChIKeyLXEHRLYHJROKCN-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.67
Rot. Bonds7

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 31912931) has the molecular formula C19H23F3N4O4S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID31912931
Molecular FormulaC19H23F3N4O4S2
Molecular Weight492.55 g/mol
Exact Mass492.11
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)s1
InChIInChI=1S/C19H23F3N4O4S2/c1-12(2)10-16-24-25-18(31-16)23-17(27)13-6-8-26(9-7-13)32(28,29)15-5-3-4-14(11-15)30-19(20,21)22/h3-5,11-13H,6-10H2,1-2H3,(H,23,25,27)
InChIKeyLXEHRLYHJROKCN-UHFFFAOYSA-N
XLogP3.67
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-Methoxy-benzenesulfonyl)-piperidine-4-carboxylic acid [5-(2-piperidin-1-yl-ethyl)-[1,3,4]thiadiazol-2-yl]-amide
CID 653564
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3214739
1-(Toluene-4-sulfonyl)-piperidine-4-carboxylic acid (5-phenoxymethyl-[1,3,4]thiadiazol-2-yl)-amide
CID 656238
4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4616513
N-[(2E)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxobutanamide
CID 4872315
1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 16257598
(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
CID 58348235
(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
CID 58348297
methane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
CID 160971156
methane;(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
CID 160971157
4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxo-N-[(2Z)-5-(trifluoromethyl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 1623710
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3192928

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (CID 31912931) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is CC(C)Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is LXEHRLYHJROKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O4S2/c1-12(2)10-16-24-25-18(31-16)23-17(27)13-6-8-26(9-7-13)32(28,29)15-5-3-4-14(11-15)30-19(20,21)22/h3-5,11-13H,6-10H2,1-2H3,(H,23,25,27).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 31912931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).