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

C27H36N8O2S2 — CID 177337465

IUPAC3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Oc1ccccc1SC1CCN(CCC(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)CC1
InChIInChI=1S/C27H36N8O2S2/c1-19(2)37-22-6-3-4-7-23(22)38-21-10-14-34(15-11-21)16-12-25(36)30-27-33-32-26(39-27)29-20-9-17-35(18-20)24-8-5-13-28-31-24/h3-8,13,19-21H,9-12,14-18H2,1-2H3,(H,29,32)(H,30,33,36)/t20-/m1/s1
InChIKeyFDBKTVGXOMJRNA-HXUWFJFHSA-N
MW568.77 g/mol
LogP4.39
Rot. Bonds11

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

3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 177337465) has the molecular formula C27H36N8O2S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID177337465
Molecular FormulaC27H36N8O2S2
Molecular Weight568.77 g/mol
Exact Mass568.24
IUPAC Name3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Oc1ccccc1SC1CCN(CCC(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)CC1
InChIInChI=1S/C27H36N8O2S2/c1-19(2)37-22-6-3-4-7-23(22)38-21-10-14-34(15-11-21)16-12-25(36)30-27-33-32-26(39-27)29-20-9-17-35(18-20)24-8-5-13-28-31-24/h3-8,13,19-21H,9-12,14-18H2,1-2H3,(H,29,32)(H,30,33,36)/t20-/m1/s1
InChIKeyFDBKTVGXOMJRNA-HXUWFJFHSA-N
XLogP4.39
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide (CID 177337465) is 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide is CC(C)Oc1ccccc1SC1CCN(CCC(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)CC1.
What is the InChIKey of 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is FDBKTVGXOMJRNA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H36N8O2S2/c1-19(2)37-22-6-3-4-7-23(22)38-21-10-14-34(15-11-21)16-12-25(36)30-27-33-32-26(39-27)29-20-9-17-35(18-20)24-8-5-13-28-31-24/h3-8,13,19-21H,9-12,14-18H2,1-2H3,(H,29,32)(H,30,33,36)/t20-/m1/s1.
What are the key properties of 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 568.77 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 177337465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).