N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C18H24FN3O5S — CID 8938900

IUPACN-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24FN3O5S/c1-11(2)16(20-17(24)13-3-5-14(19)6-4-13)18(25)22-21-15(23)9-12-7-8-28(26,27)10-12/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)/t12-,16-/m0/s1
InChIKeyGHAWBUJKETUGJM-LRDDRELGSA-N
MW413.47 g/mol
LogP0.55
Rot. Bonds6

About N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 8938900) has the molecular formula C18H24FN3O5S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID8938900
Molecular FormulaC18H24FN3O5S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC NameN-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24FN3O5S/c1-11(2)16(20-17(24)13-3-5-14(19)6-4-13)18(25)22-21-15(23)9-12-7-8-28(26,27)10-12/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)/t12-,16-/m0/s1
InChIKeyGHAWBUJKETUGJM-LRDDRELGSA-N
XLogP0.55
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 8938900) is N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is GHAWBUJKETUGJM-LRDDRELGSA-N. The full InChI is InChI=1S/C18H24FN3O5S/c1-11(2)16(20-17(24)13-3-5-14(19)6-4-13)18(25)22-21-15(23)9-12-7-8-28(26,27)10-12/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)/t12-,16-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 413.47 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 8938900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).