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

C20H19ClN2O3S — CID 74225292

IUPAC(3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(c1sccc1Cl)N1CCC(N2C(=O)O[C@@H]3Cc4ccccc4[C@@H]32)CC1
InChIInChI=1S/C20H19ClN2O3S/c21-15-7-10-27-18(15)19(24)22-8-5-13(6-9-22)23-17-14-4-2-1-3-12(14)11-16(17)26-20(23)25/h1-4,7,10,13,16-17H,5-6,8-9,11H2/t16-,17+/m1/s1
InChIKeyFBQLSUNHAMEWQN-SJORKVTESA-N
MW402.90 g/mol
LogP4.12
Rot. Bonds2

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

(3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 74225292) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is (3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID74225292
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name(3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(c1sccc1Cl)N1CCC(N2C(=O)O[C@@H]3Cc4ccccc4[C@@H]32)CC1
InChIInChI=1S/C20H19ClN2O3S/c21-15-7-10-27-18(15)19(24)22-8-5-13(6-9-22)23-17-14-4-2-1-3-12(14)11-16(17)26-20(23)25/h1-4,7,10,13,16-17H,5-6,8-9,11H2/t16-,17+/m1/s1
InChIKeyFBQLSUNHAMEWQN-SJORKVTESA-N
XLogP4.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 74225292) is (3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)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-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C(c1sccc1Cl)N1CCC(N2C(=O)O[C@@H]3Cc4ccccc4[C@@H]32)CC1.
What is the InChIKey of (3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is FBQLSUNHAMEWQN-SJORKVTESA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c21-15-7-10-27-18(15)19(24)22-8-5-13(6-9-22)23-17-14-4-2-1-3-12(14)11-16(17)26-20(23)25/h1-4,7,10,13,16-17H,5-6,8-9,11H2/t16-,17+/m1/s1.
What are the key properties of (3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 402.90 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 74225292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).