(3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C20H27N3O3S — CID 665757

IUPAC(3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C20H27N3O3S/c1-20(2)16(17(24)21-8-5-9-22-10-12-26-13-11-22)23-18(25)14-6-3-4-7-15(14)19(23)27-20/h3-4,6-7,16,19H,5,8-13H2,1-2H3,(H,21,24)/t16-,19?/m1/s1
InChIKeyNLMFMGJMZCYWSQ-VTBWFHPJSA-N
MW389.52 g/mol
LogP1.87
Rot. Bonds5

About (3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 665757) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID665757
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C20H27N3O3S/c1-20(2)16(17(24)21-8-5-9-22-10-12-26-13-11-22)23-18(25)14-6-3-4-7-15(14)19(23)27-20/h3-4,6-7,16,19H,5,8-13H2,1-2H3,(H,21,24)/t16-,19?/m1/s1
InChIKeyNLMFMGJMZCYWSQ-VTBWFHPJSA-N
XLogP1.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 665757) is (3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NCCCN1CCOCC1.
What is the InChIKey of (3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is NLMFMGJMZCYWSQ-VTBWFHPJSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-20(2)16(17(24)21-8-5-9-22-10-12-26-13-11-22)23-18(25)14-6-3-4-7-15(14)19(23)27-20/h3-4,6-7,16,19H,5,8-13H2,1-2H3,(H,21,24)/t16-,19?/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-N-(3-morpholin-4-ylpropyl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 665757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).