(3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C24H24N4O3S — CID 74227442

IUPAC(3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(Cn1ccc(-c2cccs2)n1)N1CCC(N2C(=O)O[C@@H]3Cc4ccccc4[C@@H]32)CC1
InChIInChI=1S/C24H24N4O3S/c29-22(15-27-12-9-19(25-27)21-6-3-13-32-21)26-10-7-17(8-11-26)28-23-18-5-2-1-4-16(18)14-20(23)31-24(28)30/h1-6,9,12-13,17,20,23H,7-8,10-11,14-15H2/t20-,23+/m1/s1
InChIKeySRIOCBGQCUKOLN-OFNKIYASSA-N
MW448.55 g/mol
LogP3.72
Rot. Bonds4

About (3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 74227442) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID74227442
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(Cn1ccc(-c2cccs2)n1)N1CCC(N2C(=O)O[C@@H]3Cc4ccccc4[C@@H]32)CC1
InChIInChI=1S/C24H24N4O3S/c29-22(15-27-12-9-19(25-27)21-6-3-13-32-21)26-10-7-17(8-11-26)28-23-18-5-2-1-4-16(18)14-20(23)31-24(28)30/h1-6,9,12-13,17,20,23H,7-8,10-11,14-15H2/t20-,23+/m1/s1
InChIKeySRIOCBGQCUKOLN-OFNKIYASSA-N
XLogP3.72
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 74227442) is (3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C(Cn1ccc(-c2cccs2)n1)N1CCC(N2C(=O)O[C@@H]3Cc4ccccc4[C@@H]32)CC1.
What is the InChIKey of (3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is SRIOCBGQCUKOLN-OFNKIYASSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-22(15-27-12-9-19(25-27)21-6-3-13-32-21)26-10-7-17(8-11-26)28-23-18-5-2-1-4-16(18)14-20(23)31-24(28)30/h1-6,9,12-13,17,20,23H,7-8,10-11,14-15H2/t20-,23+/m1/s1.
What are the key properties of (3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 448.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 74227442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).