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

C30H35F2N5O4S — CID 91313906

IUPACN-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NC(C=O)(C4CCCC4)N4CC(C(F)=CF)C5OCC(=O)C54)cc3)cs2)CC1
InChIInChI=1S/C30H35F2N5O4S/c1-35-10-12-36(13-11-35)29-33-24(17-42-29)19-6-8-20(9-7-19)28(40)34-30(18-38,21-4-2-3-5-21)37-15-22(23(32)14-31)27-26(37)25(39)16-41-27/h6-9,14,17-18,21-22,26-27H,2-5,10-13,15-16H2,1H3,(H,34,40)
InChIKeyUECXJTPVUHVTDZ-UHFFFAOYSA-N
MW599.70 g/mol
LogP3.43
Rot. Bonds8

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

N-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 91313906) has the molecular formula C30H35F2N5O4S and a molecular weight of 599.70 g/mol. Its IUPAC name is N-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
PubChem CID91313906
Molecular FormulaC30H35F2N5O4S
Molecular Weight599.70 g/mol
Exact Mass599.24
IUPAC NameN-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NC(C=O)(C4CCCC4)N4CC(C(F)=CF)C5OCC(=O)C54)cc3)cs2)CC1
InChIInChI=1S/C30H35F2N5O4S/c1-35-10-12-36(13-11-35)29-33-24(17-42-29)19-6-8-20(9-7-19)28(40)34-30(18-38,21-4-2-3-5-21)37-15-22(23(32)14-31)27-26(37)25(39)16-41-27/h6-9,14,17-18,21-22,26-27H,2-5,10-13,15-16H2,1H3,(H,34,40)
InChIKeyUECXJTPVUHVTDZ-UHFFFAOYSA-N
XLogP3.43
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.70
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 91313906) is N-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CN1CCN(c2nc(-c3ccc(C(=O)NC(C=O)(C4CCCC4)N4CC(C(F)=CF)C5OCC(=O)C54)cc3)cs2)CC1.
What is the InChIKey of N-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is UECXJTPVUHVTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O4S/c1-35-10-12-36(13-11-35)29-33-24(17-42-29)19-6-8-20(9-7-19)28(40)34-30(18-38,21-4-2-3-5-21)37-15-22(23(32)14-31)27-26(37)25(39)16-41-27/h6-9,14,17-18,21-22,26-27H,2-5,10-13,15-16H2,1H3,(H,34,40).
What are the key properties of N-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
N-[1-cyclopentyl-1-[6-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 599.70 g/mol, XLogP of 3.43, 8 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-(1,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 91313906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).