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

C22H29N3O3S2 — CID 4910517

IUPACN-[1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCSCCC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCC1
InChIInChI=1S/C22H29N3O3S2/c1-29-12-11-17(19(26)23-14-7-3-2-4-8-14)24-20(27)18-13-30-22-16-10-6-5-9-15(16)21(28)25(18)22/h5-6,9-10,14,17-18,22H,2-4,7-8,11-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyVSBNTDZVMZAYNZ-UHFFFAOYSA-N
MW447.63 g/mol
LogP2.94
Rot. Bonds7

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

N-[1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 4910517) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID4910517
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC NameN-[1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCSCCC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCC1
InChIInChI=1S/C22H29N3O3S2/c1-29-12-11-17(19(26)23-14-7-3-2-4-8-14)24-20(27)18-13-30-22-16-10-6-5-9-15(16)21(28)25(18)22/h5-6,9-10,14,17-18,22H,2-4,7-8,11-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyVSBNTDZVMZAYNZ-UHFFFAOYSA-N
XLogP2.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(cyclohexylamino)-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

N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4909304
(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
(3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41057933
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
5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3765433
(3R,9bS)-5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7720982
(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,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)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093033
N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4837921
(2S)-2-[[(3R,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 7094166
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid
CID 7094326

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-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 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) is N-[1-(cyclohexylamino)-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 N-[1-(cyclohexylamino)-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 N-[1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CSCCC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCC1.
What is the InChIKey of N-[1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is VSBNTDZVMZAYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-29-12-11-17(19(26)23-14-7-3-2-4-8-14)24-20(27)18-13-30-22-16-10-6-5-9-15(16)21(28)25(18)22/h5-6,9-10,14,17-18,22H,2-4,7-8,11-13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
N-[1-(cyclohexylamino)-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 447.63 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-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 4910517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).