2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide

C21H21F4N3O4S — CID 17115591

IUPAC2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1OC
InChIInChI=1S/C21H21F4N3O4S/c1-4-5-6-13(29)27-11-8-7-10(9-12(11)31-2)26-21(33)28-20(30)14-15(22)17(24)19(32-3)18(25)16(14)23/h7-9H,4-6H2,1-3H3,(H,27,29)(H2,26,28,30,33)
InChIKeyBTPYGYDGDKLIIE-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.52
Rot. Bonds8

About 2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide

2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17115591) has the molecular formula C21H21F4N3O4S and a molecular weight of 487.48 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17115591
Molecular FormulaC21H21F4N3O4S
Molecular Weight487.48 g/mol
Exact Mass487.12
IUPAC Name2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1OC
InChIInChI=1S/C21H21F4N3O4S/c1-4-5-6-13(29)27-11-8-7-10(9-12(11)31-2)26-21(33)28-20(30)14-15(22)17(24)19(32-3)18(25)16(14)23/h7-9H,4-6H2,1-3H3,(H,27,29)(H2,26,28,30,33)
InChIKeyBTPYGYDGDKLIIE-UHFFFAOYSA-N
XLogP4.52
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-4-methoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 22778783
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
3,4,5-trimethoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2236592
5-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 2231897
N-[4-(butanoylamino)-3-methoxyphenyl]-2,4-difluoro-3-methoxybenzamide
CID 131896646
N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4028321
N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 21215527
N-[3-methoxy-4-(pentanoylamino)phenyl]-3,5-dimethylbenzamide
CID 2210417
N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22776426
4-ethyl-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2993875
4-butoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2932391

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide (CID 17115591) is 2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide is CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1OC.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is BTPYGYDGDKLIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O4S/c1-4-5-6-13(29)27-11-8-7-10(9-12(11)31-2)26-21(33)28-20(30)14-15(22)17(24)19(32-3)18(25)16(14)23/h7-9H,4-6H2,1-3H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of 2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 487.48 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17115591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).