(3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C27H26N4O3S — CID 92506690

IUPAC(3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-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](C(=O)NCc1ccncc1)c1ccccc1
InChIInChI=1S/C27H26N4O3S/c1-27(2)22(31-25(34)19-10-6-7-11-20(19)26(31)35-27)24(33)30-21(18-8-4-3-5-9-18)23(32)29-16-17-12-14-28-15-13-17/h3-15,21-22,26H,16H2,1-2H3,(H,29,32)(H,30,33)/t21-,22+,26-/m1/s1
InChIKeySAJITZGSJOQWLQ-TVZXLZGTSA-N
MW486.60 g/mol
LogP3.60
Rot. Bonds6

About (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 92506690) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID92506690
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name(3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-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](C(=O)NCc1ccncc1)c1ccccc1
InChIInChI=1S/C27H26N4O3S/c1-27(2)22(31-25(34)19-10-6-7-11-20(19)26(31)35-27)24(33)30-21(18-8-4-3-5-9-18)23(32)29-16-17-12-14-28-15-13-17/h3-15,21-22,26H,16H2,1-2H3,(H,29,32)(H,30,33)/t21-,22+,26-/m1/s1
InChIKeySAJITZGSJOQWLQ-TVZXLZGTSA-N
XLogP3.60
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 71710444
(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
(3R,9bS)-N-[(1S)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxo-1-phenylethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853691
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4970576
(3R,9bR)-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40962855
(3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 29057089
(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)-2,2-dimethyl-N-[(2S)-4-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40826463
(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
2,2-dimethyl-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4588285
(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
(3R,9bR)-N-[(4-chlorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7722937

Frequently Asked Questions

What is the IUPAC name of (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 92506690) is (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-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](C(=O)NCc1ccncc1)c1ccccc1.
What is the InChIKey of (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is SAJITZGSJOQWLQ-TVZXLZGTSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-27(2)22(31-25(34)19-10-6-7-11-20(19)26(31)35-27)24(33)30-21(18-8-4-3-5-9-18)23(32)29-16-17-12-14-28-15-13-17/h3-15,21-22,26H,16H2,1-2H3,(H,29,32)(H,30,33)/t21-,22+,26-/m1/s1.
What are the key properties of (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 92506690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).