3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide

C22H20F2N4O3S — CID 55706715

IUPAC3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)cc1F
InChIInChI=1S/C22H20F2N4O3S/c1-13-6-7-14(10-18(13)24)20(30)26-9-8-25-19(29)11-15-12-32-22(27-15)28-21(31)16-4-2-3-5-17(16)23/h2-7,10,12H,8-9,11H2,1H3,(H,25,29)(H,26,30)(H,27,28,31)
InChIKeyLAWWVRDCQMQQBZ-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.07
Rot. Bonds8

About 3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide

3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide (PubChem CID 55706715) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide
PubChem CID55706715
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC Name3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)cc1F
InChIInChI=1S/C22H20F2N4O3S/c1-13-6-7-14(10-18(13)24)20(30)26-9-8-25-19(29)11-15-12-32-22(27-15)28-21(31)16-4-2-3-5-17(16)23/h2-7,10,12H,8-9,11H2,1H3,(H,25,29)(H,26,30)(H,27,28,31)
InChIKeyLAWWVRDCQMQQBZ-UHFFFAOYSA-N
XLogP3.07
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 47730257
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluoro-4-methylbenzamide
CID 43322575
2-fluoro-N-[4-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 55719953
N-[4-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704551
2-fluoro-N-[4-[2-oxo-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 56557619
N-[4-[2-(4-bromoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704203
N-[2-[[2-(2-benzamido-1,3-thiazol-4-yl)acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 39192369
2-fluoro-N-[4-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]-propylamino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 55894255
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-fluoro-4-methylbenzamide
CID 39036652
2-fluoro-N-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 55704463
N-[4-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 60510799
N-[4-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17416159

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide (CID 55706715) is 3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)cc1F.
What is the InChIKey of 3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide?
The InChIKey is LAWWVRDCQMQQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-13-6-7-14(10-18(13)24)20(30)26-9-8-25-19(29)11-15-12-32-22(27-15)28-21(31)16-4-2-3-5-17(16)23/h2-7,10,12H,8-9,11H2,1H3,(H,25,29)(H,26,30)(H,27,28,31).
What are the key properties of 3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide?
3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide has a molecular weight of 458.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 55706715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).