N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide

C20H20FN3O4S — CID 51955751

IUPACN-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)cc1F
InChIInChI=1S/C20H20FN3O4S/c1-11(13-4-5-17(27-3)16(21)8-13)22-18(25)9-14-10-29-20(23-14)24-19(26)15-6-7-28-12(15)2/h4-8,10-11H,9H2,1-3H3,(H,22,25)(H,23,24,26)/t11-/m0/s1
InChIKeyKIGCBQILJPNAET-NSHDSACASA-N
MW417.46 g/mol
LogP3.86
Rot. Bonds7

About N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide

N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide (PubChem CID 51955751) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
PubChem CID51955751
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC NameN-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)cc1F
InChIInChI=1S/C20H20FN3O4S/c1-11(13-4-5-17(27-3)16(21)8-13)22-18(25)9-14-10-29-20(23-14)24-19(26)15-6-7-28-12(15)2/h4-8,10-11H,9H2,1-3H3,(H,22,25)(H,23,24,26)/t11-/m0/s1
InChIKeyKIGCBQILJPNAET-NSHDSACASA-N
XLogP3.86
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 51955538
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 51073344
N-[4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 46488414
N-[4-[2-[2-(4-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 55792061
N-[4-[2-(5-cyano-2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 49181620
N-[4-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 40917855
N-[4-[2-[(3-methoxy-4-propoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 55760737
N-[4-[2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 95786320
ethyl 2-[2-[[2-[2-[(2-methylfuran-3-carbonyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 46492925
N-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 46488883
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 18200881
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 56871484

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide (CID 51955751) is N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide is COc1ccc([C@H](C)NC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)cc1F.
What is the InChIKey of N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?
The InChIKey is KIGCBQILJPNAET-NSHDSACASA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-11(13-4-5-17(27-3)16(21)8-13)22-18(25)9-14-10-29-20(23-14)24-19(26)15-6-7-28-12(15)2/h4-8,10-11H,9H2,1-3H3,(H,22,25)(H,23,24,26)/t11-/m0/s1.
What are the key properties of N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?
N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 51955751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).