(4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide

C26H34N4O4S — CID 140546395

IUPAC(4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide
SMILESCCc1cc(-c2nnc(-c3cc(C)nc(CC(C)C)c3)s2)cc(C)c1OC[C@@H](O)CC(O)C(N)=O
InChIInChI=1S/C26H34N4O4S/c1-6-17-10-18(8-15(4)23(17)34-13-21(31)12-22(32)24(27)33)25-29-30-26(35-25)19-9-16(5)28-20(11-19)7-14(2)3/h8-11,14,21-22,31-32H,6-7,12-13H2,1-5H3,(H2,27,33)/t21-,22?/m0/s1
InChIKeyUMVLJQPXDSTJOV-HMTLIYDFSA-N
MW498.65 g/mol
LogP3.62
Rot. Bonds11

About (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide

(4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide (PubChem CID 140546395) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide.

Molecular Properties

Compound Name(4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide
PubChem CID140546395
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name(4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide
SMILESCCc1cc(-c2nnc(-c3cc(C)nc(CC(C)C)c3)s2)cc(C)c1OC[C@@H](O)CC(O)C(N)=O
InChIInChI=1S/C26H34N4O4S/c1-6-17-10-18(8-15(4)23(17)34-13-21(31)12-22(32)24(27)33)25-29-30-26(35-25)19-9-16(5)28-20(11-19)7-14(2)3/h8-11,14,21-22,31-32H,6-7,12-13H2,1-5H3,(H2,27,33)/t21-,22?/m0/s1
InChIKeyUMVLJQPXDSTJOV-HMTLIYDFSA-N
XLogP3.62
TPSA131.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide?
The IUPAC name of (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide (CID 140546395) is (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide.
What is the SMILES notation for (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide?
The canonical SMILES for (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide is CCc1cc(-c2nnc(-c3cc(C)nc(CC(C)C)c3)s2)cc(C)c1OC[C@@H](O)CC(O)C(N)=O.
What is the InChIKey of (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide?
The InChIKey is UMVLJQPXDSTJOV-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-6-17-10-18(8-15(4)23(17)34-13-21(31)12-22(32)24(27)33)25-29-30-26(35-25)19-9-16(5)28-20(11-19)7-14(2)3/h8-11,14,21-22,31-32H,6-7,12-13H2,1-5H3,(H2,27,33)/t21-,22?/m0/s1.
What are the key properties of (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide?
(4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide has a molecular weight of 498.65 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2,4-dihydroxypentanamide is sourced from PubChem (CID 140546395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).