2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C26H33FN8OS — CID 177337705

IUPAC2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc([C@H](C)N2CCC[C@@H](CC(=O)Nc3nnc(N[C@@H]4CCN(c5cccnn5)C4)s3)C2)cc1F
InChIInChI=1S/C26H33FN8OS/c1-17-7-8-20(14-22(17)27)18(2)34-11-4-5-19(15-34)13-24(36)30-26-33-32-25(37-26)29-21-9-12-35(16-21)23-6-3-10-28-31-23/h3,6-8,10,14,18-19,21H,4-5,9,11-13,15-16H2,1-2H3,(H,29,32)(H,30,33,36)/t18-,19-,21+/m0/s1
InChIKeyRWQRUIWODDBWMZ-IRFCIJBXSA-N
MW524.67 g/mol
LogP4.27
Rot. Bonds8

About 2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 177337705) has the molecular formula C26H33FN8OS and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID177337705
Molecular FormulaC26H33FN8OS
Molecular Weight524.67 g/mol
Exact Mass524.25
IUPAC Name2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc([C@H](C)N2CCC[C@@H](CC(=O)Nc3nnc(N[C@@H]4CCN(c5cccnn5)C4)s3)C2)cc1F
InChIInChI=1S/C26H33FN8OS/c1-17-7-8-20(14-22(17)27)18(2)34-11-4-5-19(15-34)13-24(36)30-26-33-32-25(37-26)29-21-9-12-35(16-21)23-6-3-10-28-31-23/h3,6-8,10,14,18-19,21H,4-5,9,11-13,15-16H2,1-2H3,(H,29,32)(H,30,33,36)/t18-,19-,21+/m0/s1
InChIKeyRWQRUIWODDBWMZ-IRFCIJBXSA-N
XLogP4.27
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 177337705) is 2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-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-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc([C@H](C)N2CCC[C@@H](CC(=O)Nc3nnc(N[C@@H]4CCN(c5cccnn5)C4)s3)C2)cc1F.
What is the InChIKey of 2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is RWQRUIWODDBWMZ-IRFCIJBXSA-N. The full InChI is InChI=1S/C26H33FN8OS/c1-17-7-8-20(14-22(17)27)18(2)34-11-4-5-19(15-34)13-24(36)30-26-33-32-25(37-26)29-21-9-12-35(16-21)23-6-3-10-28-31-23/h3,6-8,10,14,18-19,21H,4-5,9,11-13,15-16H2,1-2H3,(H,29,32)(H,30,33,36)/t18-,19-,21+/m0/s1.
What are the key properties of 2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 524.67 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 177337705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).