N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C29H34F3N5O4S — CID 66921175

IUPACN-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(-c2nc(N3CCN(C)CC3)sc2F)cc1)C(=O)N1CC(C=C(F)F)C2OCC(=O)C21
InChIInChI=1S/C29H34F3N5O4S/c1-4-16(2)22(28(40)37-14-19(13-21(30)31)25-24(37)20(38)15-41-25)33-27(39)18-7-5-17(6-8-18)23-26(32)42-29(34-23)36-11-9-35(3)10-12-36/h5-8,13,16,19,22,24-25H,4,9-12,14-15H2,1-3H3,(H,33,39)
InChIKeyFPECKWNSDLZWFG-UHFFFAOYSA-N
MW605.68 g/mol
LogP3.42
Rot. Bonds8

About N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 66921175) has the molecular formula C29H34F3N5O4S and a molecular weight of 605.68 g/mol. Its IUPAC name is N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
PubChem CID66921175
Molecular FormulaC29H34F3N5O4S
Molecular Weight605.68 g/mol
Exact Mass605.23
IUPAC NameN-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(-c2nc(N3CCN(C)CC3)sc2F)cc1)C(=O)N1CC(C=C(F)F)C2OCC(=O)C21
InChIInChI=1S/C29H34F3N5O4S/c1-4-16(2)22(28(40)37-14-19(13-21(30)31)25-24(37)20(38)15-41-25)33-27(39)18-7-5-17(6-8-18)23-26(32)42-29(34-23)36-11-9-35(3)10-12-36/h5-8,13,16,19,22,24-25H,4,9-12,14-15H2,1-3H3,(H,33,39)
InChIKeyFPECKWNSDLZWFG-UHFFFAOYSA-N
XLogP3.42
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.68
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide with MolForge

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Related Compounds

N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 66930317
N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 87205478
N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 66929949
N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-4-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 118533327
N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methoxy-1-oxobutan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 66930387
N-[1-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-methyl-1-oxopentan-2-yl]-3-fluoro-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 66929871
N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 87205497
N-[(2S,3S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 68687145
N-[1-cyclopentyl-2-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 76659864
N-[1-[(3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 89180927
N-[(2S,3S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67048875
(2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one;N-[(2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;4-[5-fluoro-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzoic acid;methanol;chloride
CID 162217464

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 66921175) is N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CCC(C)C(NC(=O)c1ccc(-c2nc(N3CCN(C)CC3)sc2F)cc1)C(=O)N1CC(C=C(F)F)C2OCC(=O)C21.
What is the InChIKey of N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is FPECKWNSDLZWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4S/c1-4-16(2)22(28(40)37-14-19(13-21(30)31)25-24(37)20(38)15-41-25)33-27(39)18-7-5-17(6-8-18)23-26(32)42-29(34-23)36-11-9-35(3)10-12-36/h5-8,13,16,19,22,24-25H,4,9-12,14-15H2,1-3H3,(H,33,39).
What are the key properties of N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 605.68 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 66921175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).