(3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C21H21ClN2O5S2 — CID 23933115

IUPAC(3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCS(=O)(=O)c1csc(C(=O)N2CCC(N3C(=O)O[C@H]4Cc5ccccc5[C@H]43)CC2)c1Cl
InChIInChI=1S/C21H21ClN2O5S2/c1-31(27,28)16-11-30-19(17(16)22)20(25)23-8-6-13(7-9-23)24-18-14-5-3-2-4-12(14)10-15(18)29-21(24)26/h2-5,11,13,15,18H,6-10H2,1H3/t15-,18+/m0/s1
InChIKeyYRMFYZIXYADPPA-MAUKXSAKSA-N
MW481.00 g/mol
LogP3.53
Rot. Bonds3

About (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 23933115) has the molecular formula C21H21ClN2O5S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID23933115
Molecular FormulaC21H21ClN2O5S2
Molecular Weight481.00 g/mol
Exact Mass480.06
IUPAC Name(3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCS(=O)(=O)c1csc(C(=O)N2CCC(N3C(=O)O[C@H]4Cc5ccccc5[C@H]43)CC2)c1Cl
InChIInChI=1S/C21H21ClN2O5S2/c1-31(27,28)16-11-30-19(17(16)22)20(25)23-8-6-13(7-9-23)24-18-14-5-3-2-4-12(14)10-15(18)29-21(24)26/h2-5,11,13,15,18H,6-10H2,1H3/t15-,18+/m0/s1
InChIKeyYRMFYZIXYADPPA-MAUKXSAKSA-N
XLogP3.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-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 (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 23933115) is (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is CS(=O)(=O)c1csc(C(=O)N2CCC(N3C(=O)O[C@H]4Cc5ccccc5[C@H]43)CC2)c1Cl.
What is the InChIKey of (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is YRMFYZIXYADPPA-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H21ClN2O5S2/c1-31(27,28)16-11-30-19(17(16)22)20(25)23-8-6-13(7-9-23)24-18-14-5-3-2-4-12(14)10-15(18)29-21(24)26/h2-5,11,13,15,18H,6-10H2,1H3/t15-,18+/m0/s1.
What are the key properties of (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 481.00 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-1-[1-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 23933115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).