N-[1-cyclopentyl-1-(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

C30H34FN5O4S — CID 87205513

IUPACN-[1-cyclopentyl-1-(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
SMILESC#CC1CN(C(C=O)(NC(=O)c2ccc(-c3nc(N4CCN(C)CC4)sc3F)cc2)C2CCCC2)C2C(=O)COC12
InChIInChI=1S/C30H34FN5O4S/c1-3-19-16-36(25-23(38)17-40-26(19)25)30(18-37,22-6-4-5-7-22)33-28(39)21-10-8-20(9-11-21)24-27(31)41-29(32-24)35-14-12-34(2)13-15-35/h1,8-11,18-19,22,25-26H,4-7,12-17H2,2H3,(H,33,39)
InChIKeyCSNLQUVWWAGDSS-UHFFFAOYSA-N
MW579.70 g/mol
LogP2.42
Rot. Bonds7

About N-[1-cyclopentyl-1-(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

N-[1-cyclopentyl-1-(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 (PubChem CID 87205513) has the molecular formula C30H34FN5O4S and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[1-cyclopentyl-1-(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.

Molecular Properties

Compound NameN-[1-cyclopentyl-1-(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
PubChem CID87205513
Molecular FormulaC30H34FN5O4S
Molecular Weight579.70 g/mol
Exact Mass579.23
IUPAC NameN-[1-cyclopentyl-1-(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
SMILESC#CC1CN(C(C=O)(NC(=O)c2ccc(-c3nc(N4CCN(C)CC4)sc3F)cc2)C2CCCC2)C2C(=O)COC12
InChIInChI=1S/C30H34FN5O4S/c1-3-19-16-36(25-23(38)17-40-26(19)25)30(18-37,22-6-4-5-7-22)33-28(39)21-10-8-20(9-11-21)24-27(31)41-29(32-24)35-14-12-34(2)13-15-35/h1,8-11,18-19,22,25-26H,4-7,12-17H2,2H3,(H,33,39)
InChIKeyCSNLQUVWWAGDSS-UHFFFAOYSA-N
XLogP2.42
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopentyl-1-(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?
The IUPAC name of N-[1-cyclopentyl-1-(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 87205513) is N-[1-cyclopentyl-1-(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.
What is the SMILES notation for N-[1-cyclopentyl-1-(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?
The canonical SMILES for N-[1-cyclopentyl-1-(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 is C#CC1CN(C(C=O)(NC(=O)c2ccc(-c3nc(N4CCN(C)CC4)sc3F)cc2)C2CCCC2)C2C(=O)COC12.
What is the InChIKey of N-[1-cyclopentyl-1-(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?
The InChIKey is CSNLQUVWWAGDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S/c1-3-19-16-36(25-23(38)17-40-26(19)25)30(18-37,22-6-4-5-7-22)33-28(39)21-10-8-20(9-11-21)24-27(31)41-29(32-24)35-14-12-34(2)13-15-35/h1,8-11,18-19,22,25-26H,4-7,12-17H2,2H3,(H,33,39).
What are the key properties of N-[1-cyclopentyl-1-(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?
N-[1-cyclopentyl-1-(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 has a molecular weight of 579.70 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopentyl-1-(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 is sourced from PubChem (CID 87205513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).