(3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C21H23N3O4S2 — CID 41091787

IUPAC(3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1
InChIInChI=1S/C21H23N3O4S2/c1-29-10-8-16(18(25)22-11-13-5-4-9-28-13)23-19(26)17-12-30-21-15-7-3-2-6-14(15)20(27)24(17)21/h2-7,9,16-17,21H,8,10-12H2,1H3,(H,22,25)(H,23,26)/t16-,17-,21+/m0/s1
InChIKeyCAZBQTMLFOBDEB-XGHQBKJUSA-N
MW445.57 g/mol
LogP2.40
Rot. Bonds8

About (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 41091787) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID41091787
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name(3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1
InChIInChI=1S/C21H23N3O4S2/c1-29-10-8-16(18(25)22-11-13-5-4-9-28-13)23-19(26)17-12-30-21-15-7-3-2-6-14(15)20(27)24(17)21/h2-7,9,16-17,21H,8,10-12H2,1H3,(H,22,25)(H,23,26)/t16-,17-,21+/m0/s1
InChIKeyCAZBQTMLFOBDEB-XGHQBKJUSA-N
XLogP2.40
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(furan-2-ylmethyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 665466
(3R,9bR)-N-(furan-2-ylmethyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7174917
N-[1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4910517
4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid
CID 4966110
(3R,9bS)-N-[(2R)-butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7735025
(3R,9bS)-5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7720982
5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3765433
(3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093032
(3R,9bR)-N-(3-methylbutyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734774
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid
CID 7094326
(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7740201
(3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 2013184

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 41091787) is (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CSCC[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1.
What is the InChIKey of (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is CAZBQTMLFOBDEB-XGHQBKJUSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-29-10-8-16(18(25)22-11-13-5-4-9-28-13)23-19(26)17-12-30-21-15-7-3-2-6-14(15)20(27)24(17)21/h2-7,9,16-17,21H,8,10-12H2,1H3,(H,22,25)(H,23,26)/t16-,17-,21+/m0/s1.
What are the key properties of (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 41091787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).