(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide

C22H23F3N4O3S2 — CID 93032531

IUPAC(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
SMILESCC[C@@H](C)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C22H23F3N4O3S2/c1-4-14(3)18(29-34(31,32)17-10-6-9-16(12-17)22(23,24)25)19(30)26-21-28-27-20(33-21)15-8-5-7-13(2)11-15/h5-12,14,18,29H,4H2,1-3H3,(H,26,28,30)/t14-,18-/m1/s1
InChIKeyJKZCZFUFCTUUFM-RDTXWAMCSA-N
MW512.58 g/mol
LogP4.86
Rot. Bonds8

About (2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide

(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide (PubChem CID 93032531) has the molecular formula C22H23F3N4O3S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is (2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
PubChem CID93032531
Molecular FormulaC22H23F3N4O3S2
Molecular Weight512.58 g/mol
Exact Mass512.12
IUPAC Name(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
SMILESCC[C@@H](C)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C22H23F3N4O3S2/c1-4-14(3)18(29-34(31,32)17-10-6-9-16(12-17)22(23,24)25)19(30)26-21-28-27-20(33-21)15-8-5-7-13(2)11-15/h5-12,14,18,29H,4H2,1-3H3,(H,26,28,30)/t14-,18-/m1/s1
InChIKeyJKZCZFUFCTUUFM-RDTXWAMCSA-N
XLogP4.86
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 4006993
(2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 93100571
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 4786599
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4525349
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 5243301
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 4564914
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 3594337
N-[(2R,3R)-3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7495569
(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 7237038
(2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93100855

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The IUPAC name of (2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide (CID 93032531) is (2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide.
What is the SMILES notation for (2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The canonical SMILES for (2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide is CC[C@@H](C)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1nnc(-c2cccc(C)c2)s1.
What is the InChIKey of (2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The InChIKey is JKZCZFUFCTUUFM-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H23F3N4O3S2/c1-4-14(3)18(29-34(31,32)17-10-6-9-16(12-17)22(23,24)25)19(30)26-21-28-27-20(33-21)15-8-5-7-13(2)11-15/h5-12,14,18,29H,4H2,1-3H3,(H,26,28,30)/t14-,18-/m1/s1.
What are the key properties of (2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide has a molecular weight of 512.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide is sourced from PubChem (CID 93032531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).