2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide

C26H30F2N4O3S — CID 25008451

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)COCc2ccccc2)s1
InChIInChI=1S/C26H30F2N4O3S/c1-4-8-21(29-22(33)13-18-11-19(27)14-20(28)12-18)23(34)30-25-32-31-24(36-25)26(2,3)16-35-15-17-9-6-5-7-10-17/h5-7,9-12,14,21H,4,8,13,15-16H2,1-3H3,(H,29,33)(H,30,32,34)
InChIKeyMUFZWDPTANNZJJ-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.78
Rot. Bonds12

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 25008451) has the molecular formula C26H30F2N4O3S and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID25008451
Molecular FormulaC26H30F2N4O3S
Molecular Weight516.61 g/mol
Exact Mass516.20
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)COCc2ccccc2)s1
InChIInChI=1S/C26H30F2N4O3S/c1-4-8-21(29-22(33)13-18-11-19(27)14-20(28)12-18)23(34)30-25-32-31-24(36-25)26(2,3)16-35-15-17-9-6-5-7-10-17/h5-7,9-12,14,21H,4,8,13,15-16H2,1-3H3,(H,29,33)(H,30,32,34)
InChIKeyMUFZWDPTANNZJJ-UHFFFAOYSA-N
XLogP4.78
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide (CID 25008451) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)COCc2ccccc2)s1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is MUFZWDPTANNZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O3S/c1-4-8-21(29-22(33)13-18-11-19(27)14-20(28)12-18)23(34)30-25-32-31-24(36-25)26(2,3)16-35-15-17-9-6-5-7-10-17/h5-7,9-12,14,21H,4,8,13,15-16H2,1-3H3,(H,29,33)(H,30,32,34).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 516.61 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 25008451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).