(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C25H24N4O3S2 — CID 40944879

IUPAC(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C25H24N4O3S2/c1-25(2)19(29-22(32)16-10-6-7-11-17(16)23(29)34-25)21(31)27-18(14-15-8-4-3-5-9-15)20(30)28-24-26-12-13-33-24/h3-13,18-19,23H,14H2,1-2H3,(H,27,31)(H,26,28,30)/t18-,19+,23+/m0/s1
InChIKeyLQRVWXOCENAARE-YCRNBWNJSA-N
MW492.63 g/mol
LogP3.86
Rot. Bonds6

About (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 40944879) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID40944879
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Name(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C25H24N4O3S2/c1-25(2)19(29-22(32)16-10-6-7-11-17(16)23(29)34-25)21(31)27-18(14-15-8-4-3-5-9-15)20(30)28-24-26-12-13-33-24/h3-13,18-19,23H,14H2,1-2H3,(H,27,31)(H,26,28,30)/t18-,19+,23+/m0/s1
InChIKeyLQRVWXOCENAARE-YCRNBWNJSA-N
XLogP3.86
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41057979
(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoate
CID 7094854
(2S)-2-[[(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 40853528
(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 40853524
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092723
(3R,9bS)-2,2-dimethyl-N-[(2S)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 98205494
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734550
(3R,9bS)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853384
(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 7094043
(3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 163082651
(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoate
CID 7095361
(3R,9bS)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41074308

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 40944879) is (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1.
What is the InChIKey of (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is LQRVWXOCENAARE-YCRNBWNJSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-25(2)19(29-22(32)16-10-6-7-11-17(16)23(29)34-25)21(31)27-18(14-15-8-4-3-5-9-15)20(30)28-24-26-12-13-33-24/h3-13,18-19,23H,14H2,1-2H3,(H,27,31)(H,26,28,30)/t18-,19+,23+/m0/s1.
What are the key properties of (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 492.63 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 40944879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).