(3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C16H18N2O3S — CID 665829

IUPAC(3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESO=C(NCC1CCCO1)[C@@H]1CSC2c3ccccc3C(=O)N21
InChIInChI=1S/C16H18N2O3S/c19-14(17-8-10-4-3-7-21-10)13-9-22-16-12-6-2-1-5-11(12)15(20)18(13)16/h1-2,5-6,10,13,16H,3-4,7-9H2,(H,17,19)/t10?,13-,16?/m0/s1
InChIKeyXJIGKVDNTOPGND-QCIACWGRSA-N
MW318.40 g/mol
LogP1.55
Rot. Bonds3

About (3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 665829) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID665829
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESO=C(NCC1CCCO1)[C@@H]1CSC2c3ccccc3C(=O)N21
InChIInChI=1S/C16H18N2O3S/c19-14(17-8-10-4-3-7-21-10)13-9-22-16-12-6-2-1-5-11(12)15(20)18(13)16/h1-2,5-6,10,13,16H,3-4,7-9H2,(H,17,19)/t10?,13-,16?/m0/s1
InChIKeyXJIGKVDNTOPGND-QCIACWGRSA-N
XLogP1.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 665829) is (3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is O=C(NCC1CCCO1)[C@@H]1CSC2c3ccccc3C(=O)N21.
What is the InChIKey of (3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is XJIGKVDNTOPGND-QCIACWGRSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-14(17-8-10-4-3-7-21-10)13-9-22-16-12-6-2-1-5-11(12)15(20)18(13)16/h1-2,5-6,10,13,16H,3-4,7-9H2,(H,17,19)/t10?,13-,16?/m0/s1.
What are the key properties of (3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-N-(oxolan-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 665829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).