N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C20H18ClFN4O4S — CID 654801

IUPACN'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCc1ccco1
InChIInChI=1S/C20H18ClFN4O4S/c21-15-10-13(3-4-16(15)22)26(12-18(28)24-11-14-2-1-8-30-14)19(29)6-5-17(27)25-20-23-7-9-31-20/h1-4,7-10H,5-6,11-12H2,(H,24,28)(H,23,25,27)
InChIKeyLGIORVGRNLSSMK-UHFFFAOYSA-N
MW464.91 g/mol
LogP3.60
Rot. Bonds9

About N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 654801) has the molecular formula C20H18ClFN4O4S and a molecular weight of 464.91 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID654801
Molecular FormulaC20H18ClFN4O4S
Molecular Weight464.91 g/mol
Exact Mass464.07
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCc1ccco1
InChIInChI=1S/C20H18ClFN4O4S/c21-15-10-13(3-4-16(15)22)26(12-18(28)24-11-14-2-1-8-30-14)19(29)6-5-17(27)25-20-23-7-9-31-20/h1-4,7-10H,5-6,11-12H2,(H,24,28)(H,23,25,27)
InChIKeyLGIORVGRNLSSMK-UHFFFAOYSA-N
XLogP3.60
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorophenyl)amino]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 647485
N-{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 651341
N-[(4-Fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N-furan-2-ylmethyl-N'-thiazol-2-yl-succinamide
CID 656031
2-[acetyl(2-furanylmethyl)amino]-N-(4-chlorophenyl)-5-methyl-4-thiazolecarboxamide
CID 1079280
N-(tert-Butylcarbamoyl-methyl)-N-furan-2-ylmethyl-N'-thiazol-2-yl-succinamide
CID 3205533
N-[(1,1-Dimethyl-propylcarbamoyl)-methyl]-N-furan-2-ylmethyl-N'-thiazol-2-yl-succinamide
CID 3205580
N-{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-N-(4-isopropyl-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205712
N-Cyclohexylcarbamoylmethyl-N-furan-2-ylmethyl-N'-thiazol-2-yl-succinamide
CID 645776
N-[tert-Butylcarbamoyl-(4-fluoro-phenyl)-methyl]-N-furan-2-ylmethyl-N'-thiazol-2-yl-succinamide
CID 3205489
N-Furan-2-ylmethyl-N-[(3-methyl-butylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205666
N-(2,3-Dimethyl-phenyl)-N-{[(furan-2-ylmethyl)-carbamoyl]-methyl}-N'-thiazol-2-yl-succinamide
CID 3205707
N-(2,5-Dimethyl-phenyl)-N-{[(furan-2-ylmethyl)-carbamoyl]-methyl}-N'-thiazol-2-yl-succinamide
CID 3205709

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 654801) is N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCc1ccco1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is LGIORVGRNLSSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4S/c21-15-10-13(3-4-16(15)22)26(12-18(28)24-11-14-2-1-8-30-14)19(29)6-5-17(27)25-20-23-7-9-31-20/h1-4,7-10H,5-6,11-12H2,(H,24,28)(H,23,25,27).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 464.91 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 654801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).