2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C28H38N8O2S — CID 177337324

IUPAC2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(CN2CCC(CC(=O)Nc3nnc(N[C@@H]4CCN(c5cccnn5)C4)s3)CC2)c(OC(C)C)c1
InChIInChI=1S/C28H38N8O2S/c1-19(2)38-24-15-20(3)6-7-22(24)17-35-12-8-21(9-13-35)16-26(37)31-28-34-33-27(39-28)30-23-10-14-36(18-23)25-5-4-11-29-32-25/h4-7,11,15,19,21,23H,8-10,12-14,16-18H2,1-3H3,(H,30,33)(H,31,34,37)/t23-/m1/s1
InChIKeyQHEWSGXQWRIFNU-HSZRJFAPSA-N
MW550.73 g/mol
LogP4.36
Rot. Bonds10

About 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 177337324) has the molecular formula C28H38N8O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID177337324
Molecular FormulaC28H38N8O2S
Molecular Weight550.73 g/mol
Exact Mass550.28
IUPAC Name2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(CN2CCC(CC(=O)Nc3nnc(N[C@@H]4CCN(c5cccnn5)C4)s3)CC2)c(OC(C)C)c1
InChIInChI=1S/C28H38N8O2S/c1-19(2)38-24-15-20(3)6-7-22(24)17-35-12-8-21(9-13-35)16-26(37)31-28-34-33-27(39-28)30-23-10-14-36(18-23)25-5-4-11-29-32-25/h4-7,11,15,19,21,23H,8-10,12-14,16-18H2,1-3H3,(H,30,33)(H,31,34,37)/t23-/m1/s1
InChIKeyQHEWSGXQWRIFNU-HSZRJFAPSA-N
XLogP4.36
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 177337324) is 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc(CN2CCC(CC(=O)Nc3nnc(N[C@@H]4CCN(c5cccnn5)C4)s3)CC2)c(OC(C)C)c1.
What is the InChIKey of 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is QHEWSGXQWRIFNU-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H38N8O2S/c1-19(2)38-24-15-20(3)6-7-22(24)17-35-12-8-21(9-13-35)16-26(37)31-28-34-33-27(39-28)30-23-10-14-36(18-23)25-5-4-11-29-32-25/h4-7,11,15,19,21,23H,8-10,12-14,16-18H2,1-3H3,(H,30,33)(H,31,34,37)/t23-/m1/s1.
What are the key properties of 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 550.73 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 177337324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).