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

C29H38N8OS — CID 177337554

IUPAC(2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccccc1CN1CCC([C@H](C(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)C2CCC2)CC1
InChIInChI=1S/C29H38N8OS/c1-20-6-2-3-7-23(20)18-36-15-11-22(12-16-36)26(21-8-4-9-21)27(38)32-29-35-34-28(39-29)31-24-13-17-37(19-24)25-10-5-14-30-33-25/h2-3,5-7,10,14,21-22,24,26H,4,8-9,11-13,15-19H2,1H3,(H,31,34)(H,32,35,38)/t24-,26-/m1/s1
InChIKeyACXMDCHIXMAKMK-AOYPEHQESA-N
MW546.75 g/mol
LogP4.59
Rot. Bonds9

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

(2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 177337554) has the molecular formula C29H38N8OS and a molecular weight of 546.75 g/mol. Its IUPAC name is (2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID177337554
Molecular FormulaC29H38N8OS
Molecular Weight546.75 g/mol
Exact Mass546.29
IUPAC Name(2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccccc1CN1CCC([C@H](C(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)C2CCC2)CC1
InChIInChI=1S/C29H38N8OS/c1-20-6-2-3-7-23(20)18-36-15-11-22(12-16-36)26(21-8-4-9-21)27(38)32-29-35-34-28(39-29)31-24-13-17-37(19-24)25-10-5-14-30-33-25/h2-3,5-7,10,14,21-22,24,26H,4,8-9,11-13,15-19H2,1H3,(H,31,34)(H,32,35,38)/t24-,26-/m1/s1
InChIKeyACXMDCHIXMAKMK-AOYPEHQESA-N
XLogP4.59
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.75
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)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 (2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 177337554) is (2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)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 (2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)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 (2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccccc1CN1CCC([C@H](C(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)C2CCC2)CC1.
What is the InChIKey of (2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is ACXMDCHIXMAKMK-AOYPEHQESA-N. The full InChI is InChI=1S/C29H38N8OS/c1-20-6-2-3-7-23(20)18-36-15-11-22(12-16-36)26(21-8-4-9-21)27(38)32-29-35-34-28(39-29)31-24-13-17-37(19-24)25-10-5-14-30-33-25/h2-3,5-7,10,14,21-22,24,26H,4,8-9,11-13,15-19H2,1H3,(H,31,34)(H,32,35,38)/t24-,26-/m1/s1.
What are the key properties of (2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
(2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)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 546.75 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)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 177337554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).