4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C27H32F2N6O3S — CID 89377199

IUPAC4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCN1C(=O)[C@@H](CNc2ccc(C(=O)NCCN3CCCC3)cc2)S/C1=C(/N)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C27H32F2N6O3S/c1-2-35-26(38)22(39-27(35)23(30)25(37)33-21-14-18(28)13-19(29)15-21)16-32-20-7-5-17(6-8-20)24(36)31-9-12-34-10-3-4-11-34/h5-8,13-15,22,32H,2-4,9-12,16,30H2,1H3,(H,31,36)(H,33,37)/b27-23+/t22-/m1/s1
InChIKeyLPBNMQLHTBZJDK-ZGPNMMCTSA-N
MW558.66 g/mol
LogP2.93
Rot. Bonds10

About 4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 89377199) has the molecular formula C27H32F2N6O3S and a molecular weight of 558.66 g/mol. Its IUPAC name is 4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID89377199
Molecular FormulaC27H32F2N6O3S
Molecular Weight558.66 g/mol
Exact Mass558.22
IUPAC Name4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCN1C(=O)[C@@H](CNc2ccc(C(=O)NCCN3CCCC3)cc2)S/C1=C(/N)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C27H32F2N6O3S/c1-2-35-26(38)22(39-27(35)23(30)25(37)33-21-14-18(28)13-19(29)15-21)16-32-20-7-5-17(6-8-20)24(36)31-9-12-34-10-3-4-11-34/h5-8,13-15,22,32H,2-4,9-12,16,30H2,1H3,(H,31,36)(H,33,37)/b27-23+/t22-/m1/s1
InChIKeyLPBNMQLHTBZJDK-ZGPNMMCTSA-N
XLogP2.93
TPSA119.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 89377199) is 4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is CCN1C(=O)[C@@H](CNc2ccc(C(=O)NCCN3CCCC3)cc2)S/C1=C(/N)C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of 4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is LPBNMQLHTBZJDK-ZGPNMMCTSA-N. The full InChI is InChI=1S/C27H32F2N6O3S/c1-2-35-26(38)22(39-27(35)23(30)25(37)33-21-14-18(28)13-19(29)15-21)16-32-20-7-5-17(6-8-20)24(36)31-9-12-34-10-3-4-11-34/h5-8,13-15,22,32H,2-4,9-12,16,30H2,1H3,(H,31,36)(H,33,37)/b27-23+/t22-/m1/s1.
What are the key properties of 4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 558.66 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,5R)-2-[1-amino-2-(3,5-difluoroanilino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 89377199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).