N-[1-cyclohexyl-1-[6-[(Z)-1,2-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

C31H36F3N5O4S — CID 87205440

IUPACN-[1-cyclohexyl-1-[6-[(Z)-1,2-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
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NC(C=O)(C4CCCCC4)N4CC(/C(F)=C/F)C5OCC(=O)C54)cc3)c(F)s2)CC1
InChIInChI=1S/C31H36F3N5O4S/c1-37-11-13-38(14-12-37)30-35-25(28(34)44-30)19-7-9-20(10-8-19)29(42)36-31(18-40,21-5-3-2-4-6-21)39-16-22(23(33)15-32)27-26(39)24(41)17-43-27/h7-10,15,18,21-22,26-27H,2-6,11-14,16-17H2,1H3,(H,36,42)/b23-15-
InChIKeyBSSGGENAUJBHHI-HAHDFKILSA-N
MW631.72 g/mol
LogP3.95
Rot. Bonds8

About N-[1-cyclohexyl-1-[6-[(Z)-1,2-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

N-[1-cyclohexyl-1-[6-[(Z)-1,2-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 (PubChem CID 87205440) has the molecular formula C31H36F3N5O4S and a molecular weight of 631.72 g/mol. Its IUPAC name is N-[1-cyclohexyl-1-[6-[(Z)-1,2-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.

Molecular Properties

Compound NameN-[1-cyclohexyl-1-[6-[(Z)-1,2-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
PubChem CID87205440
Molecular FormulaC31H36F3N5O4S
Molecular Weight631.72 g/mol
Exact Mass631.24
IUPAC NameN-[1-cyclohexyl-1-[6-[(Z)-1,2-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
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NC(C=O)(C4CCCCC4)N4CC(/C(F)=C/F)C5OCC(=O)C54)cc3)c(F)s2)CC1
InChIInChI=1S/C31H36F3N5O4S/c1-37-11-13-38(14-12-37)30-35-25(28(34)44-30)19-7-9-20(10-8-19)29(42)36-31(18-40,21-5-3-2-4-6-21)39-16-22(23(33)15-32)27-26(39)24(41)17-43-27/h7-10,15,18,21-22,26-27H,2-6,11-14,16-17H2,1H3,(H,36,42)/b23-15-
InChIKeyBSSGGENAUJBHHI-HAHDFKILSA-N
XLogP3.95
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.72
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[1-cyclohexyl-1-[6-[(Z)-1,2-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-1-[6-[(Z)-1,2-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?
The IUPAC name of N-[1-cyclohexyl-1-[6-[(Z)-1,2-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 87205440) is N-[1-cyclohexyl-1-[6-[(Z)-1,2-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.
What is the SMILES notation for N-[1-cyclohexyl-1-[6-[(Z)-1,2-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?
The canonical SMILES for N-[1-cyclohexyl-1-[6-[(Z)-1,2-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 is CN1CCN(c2nc(-c3ccc(C(=O)NC(C=O)(C4CCCCC4)N4CC(/C(F)=C/F)C5OCC(=O)C54)cc3)c(F)s2)CC1.
What is the InChIKey of N-[1-cyclohexyl-1-[6-[(Z)-1,2-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?
The InChIKey is BSSGGENAUJBHHI-HAHDFKILSA-N. The full InChI is InChI=1S/C31H36F3N5O4S/c1-37-11-13-38(14-12-37)30-35-25(28(34)44-30)19-7-9-20(10-8-19)29(42)36-31(18-40,21-5-3-2-4-6-21)39-16-22(23(33)15-32)27-26(39)24(41)17-43-27/h7-10,15,18,21-22,26-27H,2-6,11-14,16-17H2,1H3,(H,36,42)/b23-15-.
What are the key properties of N-[1-cyclohexyl-1-[6-[(Z)-1,2-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?
N-[1-cyclohexyl-1-[6-[(Z)-1,2-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 has a molecular weight of 631.72 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-1-[6-[(Z)-1,2-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 is sourced from PubChem (CID 87205440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).