benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate

C22H21FN4O4S2 — CID 10917935

IUPACbenzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NNC(=O)C(S)Cc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H21FN4O4S2/c23-16-8-6-15(7-9-16)21-25-17(13-33-21)10-18(32)20(29)27-26-19(28)11-24-22(30)31-12-14-4-2-1-3-5-14/h1-9,13,18,32H,10-12H2,(H,24,30)(H,26,28)(H,27,29)
InChIKeyQIQHEDGEBLUJBO-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.86
Rot. Bonds8

About benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate

benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate (PubChem CID 10917935) has the molecular formula C22H21FN4O4S2 and a molecular weight of 488.57 g/mol. Its IUPAC name is benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate
PubChem CID10917935
Molecular FormulaC22H21FN4O4S2
Molecular Weight488.57 g/mol
Exact Mass488.10
IUPAC Namebenzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NNC(=O)C(S)Cc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H21FN4O4S2/c23-16-8-6-15(7-9-16)21-25-17(13-33-21)10-18(32)20(29)27-26-19(28)11-24-22(30)31-12-14-4-2-1-3-5-14/h1-9,13,18,32H,10-12H2,(H,24,30)(H,26,28)(H,27,29)
InChIKeyQIQHEDGEBLUJBO-UHFFFAOYSA-N
XLogP2.86
TPSA109.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

n-[2-[1-(n-Benzyloxycarbonylamino)-3-methylbutyl]thiazol-4-ylcarbonyl]-n'-(benzyloxycarbonyl-l-leucinyl)hydrazide
CID 5288633
((R)-1-{[2-((S)-1-Benzyloxycarbonylamino-3-methyl-butyl)-thiazole-4-carbonyl]-amino}-2-oxo-pyrrolidin-3-yl)-carbamic acid benzyl ester
CID 44299700
(S)-benzyl 1-(2-phenylthiazol-4-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572560
((R)-1-{[2-((S)-1-Benzyloxycarbonylamino-3-methyl-butyl)-thiazole-4-carbonyl]-amino}-3-isobutyl-2-oxo-pyrrolidin-3-yl)-carbamic acid benzyl ester
CID 10484214
(S)-benzyl 1-(4-phenylthiazol-2-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572559
benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23585809
3-(2-(4-Fluorophenyl)-1,3-thiazol-4-yl)-(s)-lactoyl-azaglycyl-(s)-alanine benzyl ester
CID 21592188
2-(2-fluorophenyl)ethyl N-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]carbamate
CID 6734096
benzyl N-[[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]amino]carbamate
CID 11059091
benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate
CID 25217631
benzyl 4-[4-(4-fluorophenyl)-5-oxo-3-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-2-yl]piperidine-1-carboxylate
CID 58752186
benzyl N-[5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate
CID 74432802

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate (CID 10917935) is benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NNC(=O)C(S)Cc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate?
The InChIKey is QIQHEDGEBLUJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S2/c23-16-8-6-15(7-9-16)21-25-17(13-33-21)10-18(32)20(29)27-26-19(28)11-24-22(30)31-12-14-4-2-1-3-5-14/h1-9,13,18,32H,10-12H2,(H,24,30)(H,26,28)(H,27,29).
What are the key properties of benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate?
benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate has a molecular weight of 488.57 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 10917935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).